Mrv1652306031606572D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  4  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043471

> <DATABASE_NAME>
chemdb

> <SMILES>
OCN=CO

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c4-1-3-2-5/h1,5H,2H2,(H,3,4)

> <INCHI_KEY>
MNQOPPDTVHYCEZ-UHFFFAOYSA-N

> <FORMULA>
C2H5NO2

> <MOLECULAR_WEIGHT>
75.067

> <EXACT_MASS>
75.032028405

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.751242430824348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(hydroxymethyl)methanimidic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-0.6157079129999999

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.956418990984904

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.290056501924369

> <JCHEM_PKA_STRONGEST_BASIC>
1.364125921718092

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
16.4956

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(hydroxymethyl)methanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(hydroxymethyl)formamide

> <CAS>
13052-19-2

$$$$