Mrv0541 02241216432D          

  9  8  0  0  0  0            999 V2000
   -1.4434   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014141

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+

> <INCHI_KEY>
YURNCBVQZBJDAJ-AATRIKPKSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.364370463538695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-hept-2-enoic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.253288282333333

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.196746623470561

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
36.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-heptenoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014141

> <GENERIC_NAME>
(E)-2-Heptenoic acid

$$$$