1.0 2016-09-30 22:45:49 UTC 2020-05-11 20:22:32 UTC BMDB0001427 BMDB01427 5'-Hydroxycotinine 5-Hydroxycotinine Allohydroxycotinine C10H12N2O2 192.2145 192.089877638 (5R)-5-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one 5-hydroxycotinine 61192-50-5 CN1C(=O)CC[C@@]1(O)C1=CN=CC=C1 InChI=1S/C10H12N2O2/c1-12-9(13)4-5-10(12,14)8-3-2-6-11-7-8/h2-3,6-7,14H,4-5H2,1H3/t10-/m1/s1 BBNHNZGTKSWIHD-SNVBAGLBSA-N belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines Alkaloids and derivatives Alkanolamines Azacyclic compounds Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams N-alkylpyrrolidines Organic oxides Organopnictogen compounds Pyrrolidine-2-ones Tertiary carboxylic acid amides 2-pyrrolidone Alkaloid or derivatives Alkanolamine Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Lactam N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrolidine Pyrrolidinylpyridine Pyrrolidone Tertiary carboxylic acid amide Aromatic heteromonocyclic compounds Solid logp -0.31 ALOGPS logs -0.33 ALOGPS logp -0.21 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic 4.56 ChemAxon iupac (5R)-5-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one ChemAxon average_mass 192.2145 ChemAxon mono_mass 192.089877638 ChemAxon smiles CN1C(=O)CC[C@@]1(O)C1=CN=CC=C1 ChemAxon formula C10H12N2O2 ChemAxon inchi InChI=1S/C10H12N2O2/c1-12-9(13)4-5-10(12,14)8-3-2-6-11-7-8/h2-3,6-7,14H,4-5H2,1H3/t10-/m1/s1 ChemAxon inchikey BBNHNZGTKSWIHD-SNVBAGLBSA-N ChemAxon polar_surface_area 53.43 ChemAxon refractivity 50.86 ChemAxon polarizability 19.29 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 1264 Specdb::MsIr 1265 Specdb::MsIr 1266 Specdb::CMs 17990 Specdb::CMs 38069 Specdb::CMs 160036 Specdb::MsMs 305854 Specdb::MsMs 305855 Specdb::MsMs 305856 Specdb::MsMs 349351 Specdb::MsMs 349352 Specdb::MsMs 349353 Specdb::MsMs 2388152 Specdb::MsMs 2388153 Specdb::MsMs 2388154 Specdb::MsMs 2573785 Specdb::MsMs 2573786 Specdb::MsMs 2573787 Specdb::NmrOneD 147700 Specdb::NmrOneD 147701 Specdb::NmrOneD 147702 Specdb::NmrOneD 147703 Specdb::NmrOneD 147704 Specdb::NmrOneD 147705 Specdb::NmrOneD 147706 Specdb::NmrOneD 147707 Specdb::NmrOneD 147708 Specdb::NmrOneD 147709 Specdb::NmrOneD 147710 Specdb::NmrOneD 147711 Specdb::NmrOneD 147712 Specdb::NmrOneD 147713 Specdb::NmrOneD 147714 Specdb::NmrOneD 147715 Specdb::NmrOneD 147716 Specdb::NmrOneD 147717 Specdb::NmrOneD 147718 Specdb::NmrOneD 147719 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022616 7991265 9815515 173530 6239