Mrv0541 02241204072D          

  6  5  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   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>
T3D1683

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)

> <INCHI_KEY>
MLIREBYILWEBDM-UHFFFAOYSA-N

> <FORMULA>
C3H3NO2

> <MOLECULAR_WEIGHT>
85.0614

> <EXACT_MASS>
85.016378345

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.076710009604815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-cyanoacetic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.27316840166666667

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.03566294428715

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.061521760815647

> <JCHEM_POLAR_SURFACE_AREA>
61.089999999999996

> <JCHEM_REFRACTIVITY>
17.9671

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanoacetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1683

> <NAME>
Cyanoacetic acid

> <CAS>
372-09-8

> <SYNONYMS>
2-Cyanoacetic acid; Acide cyanacetique; CAA; Cyanessigsaeure; Cyanoacetate; Cyanoacetic acid (acd/name 4.0); Cyanocetic acid; Cyanoethanoic acid; Kyselina kyanoctova; Malonic acid mononitrile; Malonic mononitrile; Monocyanoacetic acid; NCCH2COOH

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

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