Mrv1572004221604092D          

  7  6  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
    2.0625    0.7145    0.0000 Cl  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  1  1  0  0  0  0
  5  2  1  4  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017688

> <DATABASE_NAME>
chemdb

> <SMILES>
OCN=C(O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H6ClNO2/c4-1-3(7)5-2-6/h6H,1-2H2,(H,5,7)

> <INCHI_KEY>
TXNSZCSYBXHETP-UHFFFAOYSA-N

> <FORMULA>
C3H6ClNO2

> <MOLECULAR_WEIGHT>
123.54

> <EXACT_MASS>
123.0087061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.594319562941923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-N-(hydroxymethyl)ethanimidic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.02966539499999999

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.947924994029432

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6027661601366927

> <JCHEM_PKA_STRONGEST_BASIC>
-0.42118613283817774

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
25.739299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-(hydroxymethyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Chloro-N-(hydroxymethyl)acetamide

> <CAS>
2832-19-1

$$$$