Mrv0541 02231216182D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02579

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

> <INCHI_KEY>
NIXOWILDQLNWCW-UHFFFAOYSA-N

> <FORMULA>
C3H4O2

> <MOLECULAR_WEIGHT>
72.0627

> <EXACT_MASS>
72.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9966709848255976

> <JCHEM_AVERAGE_POLARIZABILITY>
6.377670052918473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enoic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.5329472926666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.523763959548061

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.2914

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02579

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00484

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acrylic Acid

> <SYNONYMS>
2-Propenoic acid; acroleic acid; Acrylate; ethylenecarboxylic acid; Propenoate; Propenoic acid; Vinylformic acid

> <SALTS>
Sodium acrylate; Zinc diacrylate

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