
  Mrv0541 08141218182D          

  5  4  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
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
M2MDB001730

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/p-1

> <INCHI_KEY>
TVMUHOAONWHJBV-UHFFFAOYSA-M

> <FORMULA>
C2H2NO2

> <MOLECULAR_WEIGHT>
72.0428

> <EXACT_MASS>
72.008553313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.487520946512969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminoacetate

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.7746431739186784

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9325126577585223

> <JCHEM_PKA_STRONGEST_BASIC>
3.2682892925619185

> <JCHEM_POLAR_SURFACE_AREA>
63.98

> <JCHEM_REFRACTIVITY>
36.8091

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-iminoacetate

> <JCHEM_VEBER_RULE>
0

$$$$
