(E)-2-(benzotriazol-1-yl)-1,4-diphenylbut-3-en-1-one
Formula:C22H17N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(benzotriazol-1-yl)-1,4-diphenylbut-3-en-1-one is a drug-like molecule.
| MolName | (E)-2-(benzotriazol-1-yl)-1,4-diphenylbut-3-en-1-one |
| MolecularFormula | C22H17N3O |
| Smiles | O=C(C(/C=C/c1ccccc1)n1nnc2c1cccc2)c1ccccc1 |
| InChI | InChI=1S/C22H17N3O/c26-22(18-11-5-2-6-12-18)21(16-15-17-9-3-1-4-10-17)25-20-14-8-7-13-19(20)23-24-25/h1-16,21H/t21-/m0/s1 |
| InChIK | UWAQBOLQILPWAE-NRFANRHFSA-N |
| TotalMolweight | 339.397 |
| Molweight | 339.397 |
| MonoisotopicMass | 339.137162 |
| CLogP | 3.8769 |
| CLogS | -4.544 |
| H Acceptors | 4 |
| TotalSurfaceArea | 270.85 |
| Relative PSA | 0.15451 |
| PolarSurfaceArea | 47.78 |
| Druglikeness | -1.9294 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
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1 - (E)-2-(benzotriazol-1-yl)-1,4-diphenylbut-3-en-1-one | 2 - (E)-2-(benzotriazol-1-yl)-1,4-diphenylbut-3-en-1-one
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