1-[(E)-2-(benzotriazol-1-yl)-1-bromo-2-chloroethenyl]benzotriazole
Formula:C14H8N6BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-2-(benzotriazol-1-yl)-1-bromo-2-chloroethenyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-2-(benzotriazol-1-yl)-1-bromo-2-chloroethenyl]benzotriazole |
| MolecularFormula | C14H8N6BrCl |
| Smiles | Cl/C(/n1nnc2c1cccc2)=C(\n1nnc2c1cccc2)/Br |
| InChI | InChI=1S/C14H8BrClN6/c15-13(21-11-7-3-1-5-9(11)17-19-21)14(16)22-12-8-4-2-6-10(12)18-20-22/h1-8H |
| InChIK | ZYKHNATUFUUHND-UHFFFAOYSA-N |
| TotalMolweight | 375.617 |
| Molweight | 375.617 |
| MonoisotopicMass | 373.968232 |
| CLogP | 3.5468 |
| CLogS | -3.97 |
| H Acceptors | 6 |
| TotalSurfaceArea | 232.63 |
| Relative PSA | 0.24769 |
| PolarSurfaceArea | 61.42 |
| Druglikeness | -6.5185 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,2-dihalo-alkene |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Aromatic Nitrogens | 6 |
| StereoCon |
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