(Z)-1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine
Formula:C16H18N3BrClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine is a drug-like molecule.
| MolName | (Z)-1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine |
| MolecularFormula | C16H18N3BrClS |
| Smiles | Clc1ccc(C[NH+](CC2)CCN2/N=C\c(s2)ccc2Br)cc1 |
| InChI | InChI=1S/C16H17BrClN3S/c17-16-6-5-15(22-16)11-19-21-9-7-20(8-10-21)12-13-1-3-14(18)4-2-13/h1-6,11H,7-10,12H2/p+1 |
| InChIK | VODDMAZZKKYCHC-UHFFFAOYSA-O |
| TotalMolweight | 399.763 |
| Molweight | 399.763 |
| MonoisotopicMass | 398.00933 |
| CLogP | 2.3118 |
| CLogS | -4.253 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 277.71 |
| Relative PSA | 0.19088 |
| PolarSurfaceArea | 48.28 |
| Druglikeness | 1.6837 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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