2-(4-nitrophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone
Formula:C21H24N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(4-nitrophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone is a drug-like molecule.
| MolName | 2-(4-nitrophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone |
| MolecularFormula | C21H24N3O3 |
| Smiles | [O-][N+](c1ccc(CC(N2CC[NH+](C/C=C/c3ccccc3)CC2)=O)cc1)=O |
| InChI | InChI=1S/C21H23N3O3/c25-21(17-19-8-10-20(11-9-19)24(26)27)23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2/p+1 |
| InChIK | FHTCCXVIZMFBSW-UHFFFAOYSA-O |
| TotalMolweight | 366.44 |
| Molweight | 366.44 |
| MonoisotopicMass | 366.181767 |
| CLogP | 1.9042 |
| CLogS | -3.093 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 304.64 |
| Relative PSA | 0.21205 |
| PolarSurfaceArea | 70.57 |
| Druglikeness | -1.8412 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(4-nitrophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone | 2 - 2-(4-nitrophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone
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