(E)-3-phenyl-N-[2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]prop-2-enamide
Formula:C16H14N3OCl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]prop-2-enamide |
| MolecularFormula | C16H14N3OCl3 |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)Nc1cnccc1 |
| InChI | InChI=1S/C16H14Cl3N3O/c17-16(18,19)15(21-13-7-4-10-20-11-13)22-14(23)9-8-12-5-2-1-3-6-12/h1-11,15,21H,(H,22,23)/t15-/m1/s1 |
| InChIK | PXZVTXPAJAFLKU-OAHLLOKOSA-N |
| TotalMolweight | 370.666 |
| Molweight | 370.666 |
| MonoisotopicMass | 369.020243 |
| CLogP | 3.2322 |
| CLogS | -4.01 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 268.12 |
| Relative PSA | 0.17503 |
| PolarSurfaceArea | 54.02 |
| Druglikeness | 0.077353 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]prop-2-enamide
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