Mrv0541 02241205242D          

  8  7  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1705

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C(=C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3

> <INCHI_KEY>
MWCLLHOVUTZFKS-UHFFFAOYSA-N

> <FORMULA>
C5H5NO2

> <MOLECULAR_WEIGHT>
111.0987

> <EXACT_MASS>
111.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.304850313087707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.7240333036666667

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.181374813714317

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
27.1141

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
krazy-glue

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1705

> <NAME>
Methyl cyanoacrylate

> <CAS>
137-05-3

> <SYNONYMS>
2-Cyano-2-propenoic acid methyl ester; 2-Cyanoacrylic acid, methyl ester; 2-Propenoic acid, 2-cyano-, methyl ester; a-Cyanoacrylic acid, methyl ester; Acrylic acid, 2-cyano-, methyl ester; Adhere; Alpha-Cyanoacrylic acid methyl ester; Aron alpha a; Borden ad/here; Cemedine 3000; Cemedine 3000 Type II; Coapt; Coapt.; Cyanoacrylate; Cyanolit; Eastman 910; Eastman 910 Adhesive; Eastman 910 monomer; Krazy-glue; Mecrilat; Mecrilate; Mecrylate; Methyl 2-cyano-2-propenoate; Methyl 2-cyanoacrylate; Methyl a-cyanoacrylate; Methyl cyanoacrylic acid; Methyl ester OF 2-cyano-2-propenoic acid

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

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