(E)-3-phenyl-N-[2,2,2-trichloro-1-(oxolan-2-ylmethylamino)ethyl]prop-2-enamide
Formula:C16H19N2O2Cl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-(oxolan-2-ylmethylamino)ethyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-(oxolan-2-ylmethylamino)ethyl]prop-2-enamide |
| MolecularFormula | C16H19N2O2Cl3 |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)NCC1OCCC1 |
| InChI | InChI=1S/C16H19Cl3N2O2/c17-16(18,19)15(20-11-13-7-4-10-23-13)21-14(22)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,15,20H,4,7,10-11H2,(H,21,22) |
| InChIK | PCANQLSSYSXXNR-UHFFFAOYSA-N |
| TotalMolweight | 377.698 |
| Molweight | 377.698 |
| MonoisotopicMass | 376.051209 |
| CLogP | 2.8242 |
| CLogS | -3.983 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 273.64 |
| Relative PSA | 0.16796 |
| PolarSurfaceArea | 50.36 |
| Druglikeness | -0.33881 |
| 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 | 2 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(oxolan-2-ylmethylamino)ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(oxolan-2-ylmethylamino)ethyl]prop-2-enamide
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