N-(4-bromo-2-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide
Formula:C20H22N3OBrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(4-bromo-2-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide is a drug-like molecule.
| MolName | N-(4-bromo-2-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide |
| MolecularFormula | C20H22N3OBrCl |
| Smiles | O=C(Nc(ccc(Br)c1)c1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C20H21BrClN3O/c21-17-8-9-19(18(22)15-17)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/p+1 |
| InChIK | MMPQIBUCTVRXFI-UHFFFAOYSA-O |
| TotalMolweight | 435.772 |
| Molweight | 435.772 |
| MonoisotopicMass | 434.063475 |
| CLogP | 2.838 |
| CLogS | -4.754 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 312.72 |
| Relative PSA | 0.14595 |
| PolarSurfaceArea | 36.78 |
| Druglikeness | 1.2773 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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