Mrv0541 02231220322D          

 12 13  0  0  0  0            999 V2000
   11.7111  -14.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4257  -14.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1402  -14.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8547  -14.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692  -14.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2830  -14.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2830  -13.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692  -12.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8547  -13.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1402  -12.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4257  -13.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111  -12.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006044

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1=C(O)C=C2CNCCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-4,10-12H,1-2,5H2

> <INCHI_KEY>
MBFUSGLXKQWVDW-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.278921781538376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.5779748913685142

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.833643403886864

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.584737626221411

> <JCHEM_PKA_STRONGEST_BASIC>
8.641855452152486

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
46.577400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norsalsolinol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006044

> <GENERIC_NAME>
Norsalsolinol

> <SYNONYMS>
1,2,3,4-Tetrahydro-6,7-isoquinolinediol; 6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline; 6,7-Dihydroxytetrahydroisoquinoline; tetrahydro-6,7-Isoquinolinediol

$$$$