1-[(E)-3-(4-bromophenyl)prop-2-enyl]benzotriazole
Formula:C15H12N3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-3-(4-bromophenyl)prop-2-enyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-3-(4-bromophenyl)prop-2-enyl]benzotriazole |
| MolecularFormula | C15H12N3Br |
| Smiles | Brc1ccc(/C=C/Cn2nnc3c2cccc3)cc1 |
| InChI | InChI=1S/C15H12BrN3/c16-13-9-7-12(8-10-13)4-3-11-19-15-6-2-1-5-14(15)17-18-19/h1-10H,11H2 |
| InChIK | HXCCVHBTBYUJKG-UHFFFAOYSA-N |
| TotalMolweight | 314.185 |
| Molweight | 314.185 |
| MonoisotopicMass | 313.021458 |
| CLogP | 3.5611 |
| CLogS | -4.147 |
| H Acceptors | 3 |
| TotalSurfaceArea | 213.23 |
| Relative PSA | 0.13511 |
| PolarSurfaceArea | 30.71 |
| Druglikeness | -4.5451 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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