Mrv0541 07091216202D          
 
  6  5  0  0  0  0            999 V2000
   10.5775  -10.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8585  -10.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8585   -9.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5565   -9.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700   -9.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567   -8.2587    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>
M2MDB001576

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/b2-1-

> <INCHI_KEY>
YTLYLLTVENPWFT-UPHRSURJSA-N

> <FORMULA>
C3H5NO2

> <MOLECULAR_WEIGHT>
87.0773

> <EXACT_MASS>
87.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.623585537684416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-aminoprop-2-enoic acid

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-2.681632965052798

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6663202746051624

> <JCHEM_PKA_STRONGEST_BASIC>
6.646230646735853

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.9266

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoacrylic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21167

> <GENERIC_NAME>
3-Aminoacrylate

$$$$