2,2,2-trichloro-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
Formula:C15H17N2OCl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
2,2,2-trichloro-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is a drug-like molecule.
| MolName | 2,2,2-trichloro-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone |
| MolecularFormula | C15H17N2OCl3 |
| Smiles | O=C(C(Cl)(Cl)Cl)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C15H17Cl3N2O/c16-15(17,18)14(21)20-11-9-19(10-12-20)8-4-7-13-5-2-1-3-6-13/h1-7H,8-12H2 |
| InChIK | VWMNAXPDQIAOCH-UHFFFAOYSA-N |
| TotalMolweight | 347.672 |
| Molweight | 347.672 |
| MonoisotopicMass | 346.040644 |
| CLogP | 3.6233 |
| CLogS | -2.699 |
| H Acceptors | 3 |
| TotalSurfaceArea | 250.08 |
| Relative PSA | 0.080534 |
| PolarSurfaceArea | 23.55 |
| Druglikeness | 3.1813 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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