(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
Formula:C16H11N3OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide |
| MolecularFormula | C16H11N3OCl2 |
| Smiles | N#C/C(/C(NCc1cnccc1)=O)=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C16H11Cl2N3O/c17-14-4-3-11(7-15(14)18)6-13(8-19)16(22)21-10-12-2-1-5-20-9-12/h1-7,9H,10H2,(H,21,22) |
| InChIK | ZSWRMEYFUKKKJJ-UHFFFAOYSA-N |
| TotalMolweight | 332.189 |
| Molweight | 332.189 |
| MonoisotopicMass | 331.027916 |
| CLogP | 2.9088 |
| CLogS | -4.263 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 252.01 |
| Relative PSA | 0.19456 |
| PolarSurfaceArea | 65.78 |
| Druglikeness | -1.2541 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide | 2 - (E)-2-cyano-3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
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