Mrv1652309042000042D          

  9  8  0  0  0  0            999 V2000
   10.8430   -8.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8430   -8.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285   -9.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5575   -9.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2720   -8.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9865   -9.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010   -8.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010   -8.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4154   -9.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4358

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

> <INCHI_KEY>
XVOUMQNXTGKGMA-OWOJBTEDSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.0987

> <EXACT_MASS>
130.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.364693301928234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-pent-2-enedioic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.043909187333333426

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5175481219684

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6919558338662966

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
29.231299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaconic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4358

> <NAME>
Glutaconic acid

> <CAS>
1724-02-3

> <SYNONYMS>
(E)-2-Pentenedioate; (E)-2-Pentenedioic acid; (E)-Glutaconate; (E)-Glutaconic acid; 1,3-Propenedicarboxylate; 1,3-Propenedicarboxylic acid; 1-Propene-1,3-dicarboxylate; 1-Propene-1,3-dicarboxylic acid; Glutaconate; Pentenedioate; Pentenedioic acid; trans-Glutaconate; trans-Glutaconic acid

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Animal Toxin; Natural Compound

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