
  Mrv0541 02231215562D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB10720

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

> <INCHI_KEY>
LDHQCZJRKDOVOX-NSCUHMNNSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.443178849897404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.9195822873333331

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.900895626912272

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.9649

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butenoic acid

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB10720

> <GENERIC_NAME>
But-2-enoic acid

> <SYNONYMS>
(2E)-2-Butenoate; (2E)-2-Butenoic acid; (2E)-but-2-enoate; (2E)-but-2-enoic acid; (E)-2-Butenoate; (E)-2-Butenoic acid; (E)-but-2-enoate; (E)-but-2-enoic acid; (e)-crotonic acid; 2-Butenoate; 2-Butenoic acid; 3-Methyl-Acrylic acid; 3-Methylacrylic acid; a-Butenoate; a-Butenoic acid; a-Crotonic acid; alpha-Butenoate; alpha-Butenoic acid; alpha-Crotonic acid; b-Methylacrylic acid; BEO; beta-Methacrylic acid; beta-Methylacrylic acid; Butenoate; Butenoic acid; Crotonic acid; Kyselina krotonova; Solid crotonic acid; trans-2-Butenoate; trans-2-Butenoic acid; Trans-crotonic acid

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