Mrv1572004251605502D          

  6  4  0  0  0  0            999 V2000
   -0.0000    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 N   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  3  2  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009181

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2.H3N/c1-2-3(4)5;/h2H,1H2,(H,4,5);1H3

> <INCHI_KEY>
WPKYZIPODULRBM-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.094

> <EXACT_MASS>
89.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
6.434769216670331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enoic acid amine

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.5329472926666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.715808200933474

> <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>
acrylic acid amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Propenoic acid, ammonium salt

> <CAS>
10604-69-0

$$$$