Mrv1652303072020242D          

  7  6  0  0  0  0            999 V2000
    1.2376    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    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 N   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   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
M2MDB006321

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC=C(N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1

> <INCHI_KEY>
PAWSVPVNIXFKOS-UHFFFAOYSA-M

> <FORMULA>
C4H6NO2

> <MOLECULAR_WEIGHT>
100.098

> <EXACT_MASS>
100.040402017

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.330361361317566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminobut-2-enoate

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-2.491002868386687

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8834557368672318

> <JCHEM_PKA_STRONGEST_BASIC>
8.46256977320568

> <JCHEM_POLAR_SURFACE_AREA>
66.15

> <JCHEM_REFRACTIVITY>
37.4269

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminobut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24204

> <GENERIC_NAME>
(2Z)-2-aminobut-2-enoate

$$$$