1-[(1E)-buta-1,3-dienyl]benzotriazole
Formula:C10H9N3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(1E)-buta-1,3-dienyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(1E)-buta-1,3-dienyl]benzotriazole |
| MolecularFormula | C10H9N3 |
| Smiles | C=C/C=C/n1nnc2c1cccc2 |
| InChI | InChI=1S/C10H9N3/c1-2-3-8-13-10-7-5-4-6-9(10)11-12-13/h2-8H,1H2 |
| InChIK | WBPUNIZSITUNJM-UHFFFAOYSA-N |
| TotalMolweight | 171.202 |
| Molweight | 171.202 |
| MonoisotopicMass | 171.079647 |
| CLogP | 1.5245 |
| CLogS | -2.58 |
| H Acceptors | 3 |
| TotalSurfaceArea | 145.62 |
| Relative PSA | 0.19784 |
| PolarSurfaceArea | 30.71 |
| Druglikeness | -7.6375 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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