2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone
Formula:C21H25N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone is a drug-like molecule.
| MolName | 2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone |
| MolecularFormula | C21H25N2O2 |
| Smiles | O=C(COc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C21H24N2O2/c24-21(18-25-20-11-5-2-6-12-20)23-16-14-22(15-17-23)13-7-10-19-8-3-1-4-9-19/h1-12H,13-18H2/p+1 |
| InChIK | QUYBWLZKZHSABQ-UHFFFAOYSA-O |
| TotalMolweight | 337.442 |
| Molweight | 337.442 |
| MonoisotopicMass | 337.191603 |
| CLogP | 1.0878 |
| CLogS | -2.448 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 290.97 |
| Relative PSA | 0.15184 |
| PolarSurfaceArea | 33.98 |
| Druglikeness | 2.8871 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| 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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