Mrv0541 02241204362D          

  9  8  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
    4.6184   -2.6664    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1702

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO2/c1-3-9-6(8)5(2)4-7/h2-3H2,1H3

> <INCHI_KEY>
FGBJXOREULPLGL-UHFFFAOYSA-N

> <FORMULA>
C6H7NO2

> <MOLECULAR_WEIGHT>
125.1253

> <EXACT_MASS>
125.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.371771045335166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.0808412583333333

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.188517340895565

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
31.8627

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl cyanoacrylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1702

> <NAME>
Ethyl cyanoacrylate

> <CAS>
7085-85-0

> <SYNONYMS>
2-Cyano-2-propenoic acid, ethylester, homopolymer; 2-Propenoic acid, 2-cyano-, ethyl ester; 2-Propenoic acid, 2-cyano-, ethyl ester, homopolymer; Acrylic acid, 2-cyano-, ethyl ester; Cyacrin; Cyacrine; Cyano-veneer; Ethyl 2-cyanoacrylate; Ethyl cyanoacrylic acid; ethyl-2-cyanoacrylate; Krazy glue; Poly(ethyl 2-cyanoacrylate)

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

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