Mrv1718010231700122D          

  9  8  0  0  0  0            999 V2000
    0.3571   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04734

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-

> <INCHI_KEY>
HNEGQIOMVPPMNR-IHWYPQMZSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.0987

> <EXACT_MASS>
130.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.166206395628047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-methylbut-2-enedioic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.35463615800000003

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.600106202517881

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.306398372526869

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
28.964100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citraconic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04734

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Citraconic acid

> <SYNONYMS>
(Z)-2-Methyl-2-butenedioic acid; 2-Methyl-2-butenedioic acid; 2-methylmaleic acid; cis-2-methylbutenedioic acid; cis-Methylbutenedioic acid; citraconate; Citraconsäure; Methyl-maleinsäure; Methylmaleic acid; α-methylmaleic acid

$$$$