Mrv0541 05061311192D          

 12 13  0  0  0  0            999 V2000
    2.7085    4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    4.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032999

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(N2CCCC2)C(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8-4-5-9(12)10(8)11-6-2-3-7-11/h2-7H2,1H3

> <INCHI_KEY>
SXIDVHLMAKILQP-UHFFFAOYSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.029460380316912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.3503975663333336

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.591421275008058

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
50.25690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Methyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one

> <CAS>
41357-00-0

$$$$