Mrv0541 02241216392D          

  8  7  0  0  0  0            999 V2000
   -1.4443    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  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
M  END
> <DATABASE_ID>
FDB021772

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-

> <INCHI_KEY>
XXHDAWYDNSXJQM-ARJAWSKDSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.281861733667803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-hex-3-enoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4489744709999999

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.927641530394589

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.190200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-3-hexenoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021772

> <GENERIC_NAME>
(Z)-3-Hexenoic acid

$$$$