Mrv1652306031606552D          

  6  5  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
   -0.4125   -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
    0.0000    0.0000    0.0000 N   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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  4  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043449

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=NCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-3(6)4-2-5/h5H,2H2,1H3,(H,4,6)

> <INCHI_KEY>
HWJHZLJIIWOTGZ-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.094

> <EXACT_MASS>
89.047678469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.668345711666152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(hydroxymethyl)ethanimidic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-0.567009205

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.949292422315533

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0876976024428515

> <JCHEM_PKA_STRONGEST_BASIC>
1.2136965655739436

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
20.986099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(hydroxymethyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(hydroxymethyl)acetamide

> <CAS>
625-51-4

$$$$