2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone
Formula:C21H24N2O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone is a drug-like molecule.
| MolName | 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone |
| MolecularFormula | C21H24N2O2Cl |
| Smiles | O=C(COc(cc1)ccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C21H23ClN2O2/c22-19-8-10-20(11-9-19)26-17-21(25)24-15-13-23(14-16-24)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2/p+1 |
| InChIK | CYWUXGITLJRRDK-UHFFFAOYSA-O |
| TotalMolweight | 371.887 |
| Molweight | 371.887 |
| MonoisotopicMass | 371.15263 |
| CLogP | 1.6938 |
| CLogS | -3.184 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 306.39 |
| Relative PSA | 0.1442 |
| PolarSurfaceArea | 33.98 |
| Druglikeness | 2.9498 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.73077 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone | 2 - 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone
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