(5-chloro-2-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Formula:C20H21N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5-chloro-2-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
| MolName | (5-chloro-2-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
| MolecularFormula | C20H21N3O3Cl |
| Smiles | [O-][N+](c(ccc(Cl)c1)c1C(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O)=O |
| InChI | InChI=1S/C20H20ClN3O3/c21-17-8-9-19(24(26)27)18(15-17)20(25)23-13-11-22(12-14-23)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/p+1 |
| InChIK | JGHHOCDFQYOXHN-UHFFFAOYSA-O |
| TotalMolweight | 386.858 |
| Molweight | 386.858 |
| MonoisotopicMass | 386.127144 |
| CLogP | 2.5121 |
| CLogS | -3.864 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 306.3 |
| Relative PSA | 0.2109 |
| PolarSurfaceArea | 70.57 |
| Druglikeness | -1.8295 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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