1-[(E)-8-(benzotriazol-1-yl)oct-4-enyl]benzotriazole
Formula:C20H22N6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-8-(benzotriazol-1-yl)oct-4-enyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-8-(benzotriazol-1-yl)oct-4-enyl]benzotriazole |
| MolecularFormula | C20H22N6 |
| Smiles | C(C/C=C/CCCn1nnc2c1cccc2)Cn1nnc2c1cccc2 |
| InChI | InChI=1S/C20H22N6/c1(3-9-15-25-19-13-7-5-11-17(19)21-23-25)2-4-10-16-26-20-14-8-6-12-18(20)22-24-26/h1-2,5-8,11-14H,3-4,9-10,15-16H2 |
| InChIK | RKVXFBQIVNKDKD-UHFFFAOYSA-N |
| TotalMolweight | 346.437 |
| Molweight | 346.437 |
| MonoisotopicMass | 346.190594 |
| CLogP | 3.6228 |
| CLogS | -3.954 |
| H Acceptors | 6 |
| TotalSurfaceArea | 284.72 |
| Relative PSA | 0.20237 |
| PolarSurfaceArea | 61.42 |
| Druglikeness | -7.7275 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 13 |
| Aromatic Nitrogens | 6 |
| StereoCon |
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