Mrv0541 02251208202D          

 12 11  0  0  0  0            999 V2000
    4.7512  -11.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762  -11.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262  -12.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512  -12.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637  -13.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2887  -13.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012  -14.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012  -12.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387  -10.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387  -12.1154    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 12  1  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB029376

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1,3H,2,4-6H2,(H,9,10)(H,11,12)/b3-1+

> <INCHI_KEY>
QWWZNXBOJLOHGI-HNQUOIGGSA-N

> <FORMULA>
C8H12O4

> <MOLECULAR_WEIGHT>
172.1785

> <EXACT_MASS>
172.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.521250436241438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-oct-3-enedioic acid

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.0178700359999997

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.806499313192189

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0514895342106465

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
43.0576

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-oct-3-enedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029376

> <GENERIC_NAME>
trans-3-Octenedioic acid

$$$$