(E)-3-(2-chlorophenyl)-N,N-bis(cyanomethyl)prop-2-enamide
Formula:C13H10N3OCl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2-chlorophenyl)-N,N-bis(cyanomethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2-chlorophenyl)-N,N-bis(cyanomethyl)prop-2-enamide |
| MolecularFormula | C13H10N3OCl |
| Smiles | N#CCN(CC#N)C(/C=C/c(cccc1)c1Cl)=O |
| InChI | InChI=1S/C13H10ClN3O/c14-12-4-2-1-3-11(12)5-6-13(18)17(9-7-15)10-8-16/h1-6H,9-10H2 |
| InChIK | JEEKSWUFEUXBOL-UHFFFAOYSA-N |
| TotalMolweight | 259.695 |
| Molweight | 259.695 |
| MonoisotopicMass | 259.051239 |
| CLogP | 1.6039 |
| CLogS | -3.261 |
| H Acceptors | 4 |
| TotalSurfaceArea | 214.17 |
| Relative PSA | 0.20409 |
| PolarSurfaceArea | 67.89 |
| Druglikeness | -2.2235 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
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