Mrv0541 05061305032D          

 11 12  0  0  0  0            999 V2000
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024201

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(O)CC2=CC=NC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-6-8-5-10-3-2-7(8)4-9(6)11/h2-3,5-6,9,11H,4H2,1H3

> <INCHI_KEY>
IOIGOIPHPUCFOB-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.1897

> <EXACT_MASS>
149.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.219383824120985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-ol

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.7415132293333333

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.64912107502224

> <JCHEM_PKA_STRONGEST_BASIC>
5.699551194985378

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
42.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Venoterpine

> <CAS>
17948-42-4

$$$$