1-[[2-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]benzotriazole
Formula:C22H19N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[[2-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]benzotriazole is a drug-like molecule.
| MolName | 1-[[2-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]benzotriazole |
| MolecularFormula | C22H19N3O |
| Smiles | C(/C=C/c1ccccc1)Oc1c(Cn2nnc3c2cccc3)cccc1 |
| InChI | InChI=1S/C22H19N3O/c1-2-9-18(10-3-1)11-8-16-26-22-15-7-4-12-19(22)17-25-21-14-6-5-13-20(21)23-24-25/h1-15H,16-17H2 |
| InChIK | SODKTTHWHQITMH-UHFFFAOYSA-N |
| TotalMolweight | 341.413 |
| Molweight | 341.413 |
| MonoisotopicMass | 341.152812 |
| CLogP | 4.2737 |
| CLogS | -4.416 |
| H Acceptors | 4 |
| TotalSurfaceArea | 278.12 |
| Relative PSA | 0.13954 |
| PolarSurfaceArea | 39.94 |
| Druglikeness | -3.3075 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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