Mrv0541 02241205232D          

  8  7  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1680

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3

> <INCHI_KEY>
ZIUSEGSNTOUIPT-UHFFFAOYSA-N

> <FORMULA>
C5H7NO2

> <MOLECULAR_WEIGHT>
113.1146

> <EXACT_MASS>
113.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.07936425841429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-cyanoacetate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.2295336089999998

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.98092986449318

> <JCHEM_PKA_STRONGEST_BASIC>
-7.203005869866766

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
27.4848

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl cyanoacetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1680

> <NAME>
Ethyl cyanoacetate

> <CAS>
105-56-6

> <SYNONYMS>
Acetic acid,2-cyano-, ethyl ester; Acetic acid,cyano,ethyl ester; Cyanacetate ethyle; Cyanoacetic acid ethyl ester; Cyanoacetic acid, ethyl ester; Cyanoacetic ester; Estere cianoacetico; Ethyl cyanacetate; Ethyl cyanoacetic acid; Ethyl cyanoethanoate; Ethyl ester OF cyanoacetic acid; Ethylester kyseliny kyanoctove; Malonic acid ethyl ester nitrile; Malonic acid, ethyl ester nitrile; NCCH2COOC2H5

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

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