Mrv0541 02241212172D          

 13 13  0  0  0  0            999 V2000
   -4.4063    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932    2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    1.9860    0.0000 O   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  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023748

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(=O)CC(CC(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)

> <INCHI_KEY>
VRCGDJCVKWWRME-UHFFFAOYSA-N

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.2322

> <EXACT_MASS>
184.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.548043813196138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,2,3-trimethyl-4-oxocyclopentyl)acetic acid

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.5850240906666668

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.638479008276498

> <JCHEM_PKA_STRONGEST_BASIC>
-7.421816648518034

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
48.0596

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,2,3-trimethyl-4-oxocyclopentyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
alpha-Campholonic acid

> <CAS>
24268-17-5

$$$$