1-[(1E,5E)-6-phenylhexa-1,5-dienyl]benzotriazole
Formula:C18H17N3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(1E,5E)-6-phenylhexa-1,5-dienyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(1E,5E)-6-phenylhexa-1,5-dienyl]benzotriazole |
| MolecularFormula | C18H17N3 |
| Smiles | C(C/C=C/n1nnc2c1cccc2)/C=C/c1ccccc1 |
| InChI | InChI=1S/C18H17N3/c1(4-10-16-11-5-3-6-12-16)2-9-15-21-18-14-8-7-13-17(18)19-20-21/h3-15H,1-2H2 |
| InChIK | PUANALJRZNZIGL-UHFFFAOYSA-N |
| TotalMolweight | 275.354 |
| Molweight | 275.354 |
| MonoisotopicMass | 275.142247 |
| CLogP | 3.9374 |
| CLogS | -4.451 |
| H Acceptors | 3 |
| TotalSurfaceArea | 234.86 |
| Relative PSA | 0.12267 |
| PolarSurfaceArea | 30.71 |
| Druglikeness | -9.1968 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 1-[(1E,5E)-6-phenylhexa-1,5-dienyl]benzotriazole | 2 - 1-[(1E,5E)-6-phenylhexa-1,5-dienyl]benzotriazole
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