Mrv1652306031606432D          

 10  9  0  0  0  0            999 V2000
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  4  0  0  0
  8  4  3  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043226

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3H,2,7H2,1H3

> <INCHI_KEY>
LJFFRQTXGJMKDQ-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2

> <MOLECULAR_WEIGHT>
140.142

> <EXACT_MASS>
140.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.755158800203265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-amino-2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-0.14675212366666684

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.88978037886975

> <JCHEM_PKA_STRONGEST_BASIC>
-7.17705272360579

> <JCHEM_POLAR_SURFACE_AREA>
76.11

> <JCHEM_REFRACTIVITY>
35.4979

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-amino-2-cyanoprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ethyl 3-amino-2-cyanoprop-2-enoate

> <CAS>
38109-77-2

$$$$