Mrv1652305261923592D          

  8  7  0  0  0  0            999 V2000
   19.3228  -14.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0372  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6083  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3228  -14.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7517  -14.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8937  -14.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4662  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1793  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008059

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(=O)CCC

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

> <INCHI_KEY>
HCFAJYNVAYBARA-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.214020322763455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-4-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.3964888323333335

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346622397493137

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.6506

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl ketone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008059

> <GENERIC_NAME>
4-Heptanone

$$$$