1-[(E)-2-pyridin-4-ylethenyl]benzotriazole
Formula:C13H10N4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-2-pyridin-4-ylethenyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-2-pyridin-4-ylethenyl]benzotriazole |
| MolecularFormula | C13H10N4 |
| Smiles | C(c1ccncc1)=C/n1nnc2c1cccc2 |
| InChI | InChI=1S/C13H10N4/c1-2-4-13-12(3-1)15-16-17(13)10-7-11-5-8-14-9-6-11/h1-10H |
| InChIK | ZRDJIXDKGDYCHR-UHFFFAOYSA-N |
| TotalMolweight | 222.25 |
| Molweight | 222.25 |
| MonoisotopicMass | 222.090546 |
| CLogP | 1.3711 |
| CLogS | -2.804 |
| H Acceptors | 4 |
| TotalSurfaceArea | 179.6 |
| Relative PSA | 0.22149 |
| PolarSurfaceArea | 43.6 |
| Druglikeness | -3.6175 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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