(E)-N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
Formula:C17H21N2OCl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide |
| MolecularFormula | C17H21N2OCl3 |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)N1CCCCCC1 |
| InChI | InChI=1S/C17H21Cl3N2O/c18-17(19,20)16(22-12-6-1-2-7-13-22)21-15(23)11-10-14-8-4-3-5-9-14/h3-5,8-11,16H,1-2,6-7,12-13H2,(H,21,23)/t16-/m0/s1 |
| InChIK | AAXFZHUDCUMRDS-INIZCTEOSA-N |
| TotalMolweight | 375.726 |
| Molweight | 375.726 |
| MonoisotopicMass | 374.071944 |
| CLogP | 4.2659 |
| CLogS | -4.162 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 277.5 |
| Relative PSA | 0.10108 |
| PolarSurfaceArea | 32.34 |
| Druglikeness | -2.0462 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 7 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide | 2 - (E)-N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off