Mrv0541 02231220212D          

 13 14  0  0  0  0            999 V2000
   14.5340   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8196   -7.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8196   -6.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5340   -6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2484   -6.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2484   -7.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1051   -8.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1051   -6.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9630   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6774   -7.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6774   -6.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9630   -6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9630   -8.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005199

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1NCCC2=C1C=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3

> <INCHI_KEY>
IBRKLUSXDYATLG-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.2157

> <EXACT_MASS>
179.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.244509405439587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.9552438079642722

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.826094475599017

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.611087795190658

> <JCHEM_PKA_STRONGEST_BASIC>
8.695940355610801

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
50.9962

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-salsolinol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005199

> <GENERIC_NAME>
(R)-Salsolinol

> <SYNONYMS>
(+)-(R)-Salsolinol; (+)-Salsolinol; (R)-(+)-Salsolinol; (R)-Salsolinol ; 1-methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline

$$$$