Mrv1652306031606442D          

 14 14  0  0  1  0            999 V2000
    2.0796   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    1.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  6  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
  6 13  1  1  0  0  0
  7 14  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043241

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CC(C)=O)[C@@]([H])(C(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O3/c1-5(10)4-6-7(8(11)12)9(6,2)3/h6-7H,4H2,1-3H3,(H,11,12)/t6-,7-/m0/s1

> <INCHI_KEY>
BKUHNVYPRVILOX-BQBZGAKWSA-N

> <FORMULA>
C9H14O3

> <MOLECULAR_WEIGHT>
170.208

> <EXACT_MASS>
170.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.89285936368843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.8844882436666672

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.50512264608414

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.501200561995015

> <JCHEM_PKA_STRONGEST_BASIC>
-7.278132934141116

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
43.432700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropanecarboxylic acid

> <CAS>
70223-33-5

$$$$