Mrv0541 02241201182D          

  8  7  0  0  0  0            999 V2000
    9.4665   -9.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1910   -8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   -9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6195   -8.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3236   -9.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0372   -8.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0577   -8.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7413   -9.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008086

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+

> <INCHI_KEY>
NIONDZDPPYHYKY-SNAWJCMRSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.34882293187318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.8087196173333329

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.125668959637368

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.1669

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-propyl acrylic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008086

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

$$$$