1-[(E)-3-(2-nitrophenyl)prop-2-enyl]-4-phenylpiperazin-1-ium
Formula:C19H22N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-3-(2-nitrophenyl)prop-2-enyl]-4-phenylpiperazin-1-ium is a drug-like molecule.
| MolName | 1-[(E)-3-(2-nitrophenyl)prop-2-enyl]-4-phenylpiperazin-1-ium |
| MolecularFormula | C19H22N3O2 |
| Smiles | [O-][N+](c1c(/C=C/C[NH+](CC2)CCN2c2ccccc2)cccc1)=O |
| InChI | InChI=1S/C19H21N3O2/c23-22(24)19-11-5-4-7-17(19)8-6-12-20-13-15-21(16-14-20)18-9-2-1-3-10-18/h1-11H,12-16H2/p+1 |
| InChIK | SOFKVGDWTVWCSW-UHFFFAOYSA-O |
| TotalMolweight | 324.403 |
| Molweight | 324.403 |
| MonoisotopicMass | 324.171202 |
| CLogP | 1.9008 |
| CLogS | -3.521 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 273.13 |
| Relative PSA | 0.18877 |
| PolarSurfaceArea | 53.5 |
| Druglikeness | -3.2825 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| 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 | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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