4-benzyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium
Formula:C21H25N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-benzyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium is a drug-like molecule.
| MolName | 4-benzyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium |
| MolecularFormula | C21H25N2O2 |
| Smiles | [O-][N+](c1c(/C=C/C[NH+]2CCC(Cc3ccccc3)CC2)cccc1)=O |
| InChI | InChI=1S/C21H24N2O2/c24-23(25)21-11-5-4-9-20(21)10-6-14-22-15-12-19(13-16-22)17-18-7-2-1-3-8-18/h1-11,19H,12-17H2/p+1 |
| InChIK | NHHIFUHRKMGBQL-UHFFFAOYSA-O |
| TotalMolweight | 337.442 |
| Molweight | 337.442 |
| MonoisotopicMass | 337.191603 |
| CLogP | 3.1714 |
| CLogS | -4.358 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 289.09 |
| Relative PSA | 0.16607 |
| PolarSurfaceArea | 50.26 |
| Druglikeness | -6.1893 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64 |
| 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 | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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