1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-[(Z)-(2-chlorophenyl)methylideneamino]oxyethanone
Formula:C26H27N3O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-[(Z)-(2-chlorophenyl)methylideneamino]oxyethanone is a drug-like molecule.
| MolName | 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-[(Z)-(2-chlorophenyl)methylideneamino]oxyethanone |
| MolecularFormula | C26H27N3O2Cl |
| Smiles | O=C(CO/N=C\c(cccc1)c1Cl)N(CC1)CC[NH+]1C(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C26H26ClN3O2/c27-24-14-8-7-13-23(24)19-28-32-20-25(31)29-15-17-30(18-16-29)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,19,26H,15-18,20H2/p+1 |
| InChIK | RKCPJGCFYYOLEM-UHFFFAOYSA-O |
| TotalMolweight | 448.972 |
| Molweight | 448.972 |
| MonoisotopicMass | 448.179179 |
| CLogP | 3.4764 |
| CLogS | -4.612 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 363.15 |
| Relative PSA | 0.15335 |
| PolarSurfaceArea | 46.34 |
| Druglikeness | 4.151 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 10 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-[(Z)-(2-chlorophenyl)methylideneamino]oxyethanone | 2 - 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-[(Z)-(2-chlorophenyl)methylideneamino]oxyethanone
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