Mrv1652305201900032D          

  9  8  0  0  0  0            999 V2000
   18.0688  -11.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6413  -12.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7833  -13.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9267  -11.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4978  -11.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7833  -12.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9267  -11.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2123  -12.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2123  -13.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00716

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
LVHBHZANLOWSRM-UHFFFAOYSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.0987

> <EXACT_MASS>
130.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.058996822042474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylidenebutanedioic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.052824681999999894

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.492219330986345

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6521044530966424

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
27.9149

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
itaconic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00716

> <GENERIC_NAME>
itaconic acid

> <SYNONYMS>
2-Hydroxy-3-Naphthoyl-2-Naphthylamine; 2-Methylenesuccinate; 2-Methylenesuccinic acid; 2-Propene-1,2-dicarboxylate; 2-Propene-1,2-dicarboxylic acid; Butanedioic acid, methylene-; Itaconate; Itaconic acid; Methylenebutanedioate; Methylenebutanedioic acid; Methylenesuccinate; methylenesuccinate(2-); methylenesuccinic acid; methylenesuccinic acid, ion(2-); Propylenedicarboxylate; Propylenedicarboxylic acid; Succinic acid, methylene-

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