Mrv1652303202018592D          

  8  7  0  0  0  0            999 V2000
   -0.5445   -0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008055

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

> <INCHI_KEY>
CATSNJVOTSVZJV-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.314468281537355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-2-one

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.140521650333333

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344979346997

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866222403733

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.6247

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008055

> <GENERIC_NAME>
2-Heptanone

$$$$