Mrv1572004221605252D          

  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
    2.0625    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
    2.8875    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  3  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  4  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019094

> <DATABASE_NAME>
chemdb

> <SMILES>
NN=C(O)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)

> <INCHI_KEY>
HPHBOJANXDKUQD-UHFFFAOYSA-N

> <FORMULA>
C3H5N3O

> <MOLECULAR_WEIGHT>
99.093

> <EXACT_MASS>
99.043261793

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.770405155834112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-cyanoethanehydrazonic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.5569825813333333

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.681086559207188

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5338396239506467

> <JCHEM_PKA_STRONGEST_BASIC>
1.2083630719894995

> <JCHEM_POLAR_SURFACE_AREA>
82.4

> <JCHEM_REFRACTIVITY>
24.7951

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyanoethanehydrazonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyacetacide

> <CAS>
140-87-4

$$$$