1-[(Z)-1-(3H-benzimidazol-1-ium-1-yl)-2-bromo-2-chloroethenyl]benzimidazole
Formula:C16H11N4BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(Z)-1-(3H-benzimidazol-1-ium-1-yl)-2-bromo-2-chloroethenyl]benzimidazole is a drug-like molecule.
| MolName | 1-[(Z)-1-(3H-benzimidazol-1-ium-1-yl)-2-bromo-2-chloroethenyl]benzimidazole |
| MolecularFormula | C16H11N4BrCl |
| Smiles | Cl/C(/Br)=C(\n1c(cccc2)c2nc1)/[n+]1c[nH]c2c1cccc2 |
| InChI | InChI=1S/C16H10BrClN4/c17-15(18)16(21-9-19-11-5-1-3-7-13(11)21)22-10-20-12-6-2-4-8-14(12)22/h1-10H/p+1 |
| InChIK | MNRSVPHXFPIBDW-UHFFFAOYSA-O |
| TotalMolweight | 374.648 |
| Molweight | 374.648 |
| MonoisotopicMass | 372.985559 |
| CLogP | 1.3591 |
| CLogS | -4.352 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 234.02 |
| Relative PSA | 0.14781 |
| PolarSurfaceArea | 37.49 |
| Druglikeness | -2.2631 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium; 1,1-dihalo-alkene |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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