1.0 2016-09-30 22:41:30 UTC 2020-04-22 15:06:48 UTC BMDB0001131 BMDB01131 Iminoaspartic acid Iminoaspartate Iminosuccinate Iminosuccinic acid alpha-Iminosuccinate imino-Butanedioate imino-Butanedioic acid C4H5NO4 131.0868 131.021857653 2-iminobutanedioic acid iminosuccinic acid 79067-61-1 OC(=O)CC(=N)C(O)=O InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9) NMUOATVLLQEYHI-UHFFFAOYSA-N belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives Carbonyl compounds Carboxylic acids Fatty acids and conjugates Hydrocarbon derivatives Ketimines Organic oxides Organopnictogen compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Hydrocarbon derivative Imine Ketimine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Aliphatic acyclic compounds C4-dicarboxylic acid Dicarboxylic acids aspartic acid derivative ketimine Solid logp -0.83 ALOGPS logs -1.49 ALOGPS logp -0.51 ChemAxon pka_strongest_acidic 3.28 ChemAxon pka_strongest_basic 2.48 ChemAxon iupac 2-iminobutanedioic acid ChemAxon average_mass 131.0868 ChemAxon mono_mass 131.021857653 ChemAxon smiles OC(=O)CC(=N)C(O)=O ChemAxon formula C4H5NO4 ChemAxon inchi InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9) ChemAxon inchikey NMUOATVLLQEYHI-UHFFFAOYSA-N ChemAxon polar_surface_area 98.45 ChemAxon refractivity 36.81 ChemAxon polarizability 10.55 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 3108 Specdb::CMs 37940 Specdb::CMs 132222 Specdb::CMs 139956 Specdb::MsIr 1092 Specdb::MsIr 1093 Specdb::MsIr 1094 Specdb::MsMs 28265 Specdb::MsMs 28266 Specdb::MsMs 28267 Specdb::MsMs 34823 Specdb::MsMs 34824 Specdb::MsMs 34825 Specdb::MsMs 2746079 Specdb::MsMs 2746080 Specdb::MsMs 2746081 Specdb::MsMs 2936776 Specdb::MsMs 2936777 Specdb::MsMs 2936778 Specdb::NmrOneD 259728 Specdb::NmrOneD 259729 Specdb::NmrOneD 259730 Specdb::NmrOneD 259731 Specdb::NmrOneD 259732 Specdb::NmrOneD 259733 Specdb::NmrOneD 259734 Specdb::NmrOneD 259735 Specdb::NmrOneD 259736 Specdb::NmrOneD 259737 Specdb::NmrOneD 259738 Specdb::NmrOneD 259739 Specdb::NmrOneD 259740 Specdb::NmrOneD 259741 Specdb::NmrOneD 259742 Specdb::NmrOneD 259743 Specdb::NmrOneD 259744 Specdb::NmrOneD 259745 Specdb::NmrOneD 259746 Specdb::NmrOneD 259747 FDB022443 13628208 C05840 50616 796 C00007565 IMINOASPARTATE Iminosuccinic acid 6025