Mrv0541 02231218582D          

 13 14  0  0  0  0            999 V2000
   12.0457   -8.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457  -10.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6738   -9.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9263   -8.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6738   -8.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9263  -10.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1889   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1889   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4745   -8.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4745  -10.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3865  -10.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7600   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7600   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001189

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1CCC2=CC(O)=C(O)C=C2C1

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

> <INCHI_KEY>
WETXYFNVBDLWIW-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.2157

> <EXACT_MASS>
179.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.55683983626471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.347400446

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.832215722974333

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.430078047973678

> <JCHEM_PKA_STRONGEST_BASIC>
7.471894130695668

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
51.87210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2(N)-methyl-norsalsolinol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001189

> <GENERIC_NAME>
2(N)-Methyl-norsalsolinol

> <SYNONYMS>
1,2,3,4-Tetrahydro-2-methyl-6,7-isoquinolinediol; 2-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline

$$$$