Mrv0541 02241212142D          

  9  9  0  0  0  0            999 V2000
   -2.2688    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023907

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-6(2)7-4-3-5-8(7)9/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
RKZBBVUTJFJAJR-UHFFFAOYSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.065444488204967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-yl)cyclopentan-1-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.3181996393333333

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.415871994515362

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.3705

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropylcyclopentan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Isopropylcyclopentanone

> <CAS>
14845-55-7

$$$$