Mrv0541 02241205232D          

  6  5  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 N   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
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1679

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)

> <INCHI_KEY>
DGJMPUGMZIKDRO-UHFFFAOYSA-N

> <FORMULA>
C3H4N2O

> <MOLECULAR_WEIGHT>
84.0767

> <EXACT_MASS>
84.03236276

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.477523465616764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-cyanoacetamide

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.0801110153333333

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.67464267749646

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.527349390736662

> <JCHEM_PKA_STRONGEST_BASIC>
-6.067700221168369

> <JCHEM_POLAR_SURFACE_AREA>
66.88

> <JCHEM_REFRACTIVITY>
19.789299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamide, 2-cyano-

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1679

> <NAME>
Cyanoacetamide

> <CAS>
107-91-5

> <SYNONYMS>
.alpha.-cyanoacetamide; 2-Cyanoacetamide; 3-Nitrilo-propionamide; a-cyanoacetamide; Alpha-cyanoacetamide; Amid kyseliny kyanoctove; CAA; Cyanacetamide; Cyanoiminoacetic acid; Kyanacetamid; Malonamide nitrile; Malonamonitrile; Malonic acid, monoamide mononitrile; Nitrilomalonamide; Propionamide nitrile

> <TYPES>
Organic Compound; Amine; Cyanide Compound; Nitrile; Amide; Industrial/Workplace Toxin; Synthetic Compound

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