Mrv0541 02241214562D          

  8  7  0  0  0  0            999 V2000
   -0.3292   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008157

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3

> <INCHI_KEY>
SDAXRHHPNYTELL-UHFFFAOYSA-N

> <FORMULA>
C7H13N

> <MOLECULAR_WEIGHT>
111.1848

> <EXACT_MASS>
111.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.203250245592367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanenitrile

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.3134136593333334

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
34.6539

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanenitrile

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008157

> <GENERIC_NAME>
Heptanenitrile

$$$$