1-(4-nitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
Formula:C19H21N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-nitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine is a drug-like molecule.
| MolName | 1-(4-nitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine |
| MolecularFormula | C19H21N3O2 |
| Smiles | [O-][N+](c(cc1)ccc1N1CCN(C/C=C/c2ccccc2)CC1)=O |
| InChI | InChI=1S/C19H21N3O2/c23-22(24)19-10-8-18(9-11-19)21-15-13-20(14-16-21)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2 |
| InChIK | XWUBMXKJHGQLQK-UHFFFAOYSA-N |
| TotalMolweight | 323.395 |
| Molweight | 323.395 |
| MonoisotopicMass | 323.163377 |
| CLogP | 1.7692 |
| CLogS | -3.521 |
| H Acceptors | 5 |
| TotalSurfaceArea | 259.09 |
| Relative PSA | 0.14481 |
| PolarSurfaceArea | 52.3 |
| Druglikeness | 0.83853 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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