(4-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
Formula:C20H21N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is a drug-like molecule.
| MolName | (4-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone |
| MolecularFormula | C20H21N3O3 |
| Smiles | [O-][N+](c(cc1)ccc1C(N1CCN(C/C=C/c2ccccc2)CC1)=O)=O |
| InChI | InChI=1S/C20H21N3O3/c24-20(18-8-10-19(11-9-18)23(25)26)22-15-13-21(14-16-22)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2 |
| InChIK | FWHFUYWYOZHFAQ-UHFFFAOYSA-N |
| TotalMolweight | 351.405 |
| Molweight | 351.405 |
| MonoisotopicMass | 351.158292 |
| CLogP | 1.7745 |
| CLogS | -3.128 |
| H Acceptors | 6 |
| TotalSurfaceArea | 276.84 |
| Relative PSA | 0.18263 |
| PolarSurfaceArea | 69.37 |
| Druglikeness | 2.945 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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