Mrv0541 05061311192D          

 10 10  0  0  0  0            999 V2000
   -3.0409   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    1.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -0.9578    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
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033001

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1CCC(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-5(2)6-3-4-7(9)8(6)10/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
QGJSBGJNGUBEKG-UHFFFAOYSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.1797

> <EXACT_MASS>
140.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.132196991863761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(propan-2-yl)cyclopentane-1,2-dione

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
2.162850642

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143961618919324

> <JCHEM_PKA_STRONGEST_BASIC>
-8.594847756161773

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
38.115500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropylcyclopentane-1,2-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Isopropyl-1,2-cyclopentanedione

$$$$