Mrv1572004191603582D          

 12 13  0  0  0  0            999 V2000
   -0.2701    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013982

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CCCN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

> <INCHI_KEY>
JMVIVASFFKKFQK-UHFFFAOYSA-N

> <FORMULA>
C10H11NO

> <MOLECULAR_WEIGHT>
161.204

> <EXACT_MASS>
161.084063978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.58915517664423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylpyrrolidin-2-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.302025216

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6631599245709423

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
46.93220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylpyrrolidin-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Cyclohexyl-2-pyrrolidone

> <CAS>
6837-24-7

> <SYNONYMS>
1-Cyclohexylpyrrolidin-2-one

$$$$