(E)-5-(benzotriazol-1-yl)-1,3-diphenylpent-1-en-4-yn-3-ol
Formula:C23H17N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-5-(benzotriazol-1-yl)-1,3-diphenylpent-1-en-4-yn-3-ol is a drug-like molecule.
| MolName | (E)-5-(benzotriazol-1-yl)-1,3-diphenylpent-1-en-4-yn-3-ol |
| MolecularFormula | C23H17N3O |
| Smiles | OC(/C=C/c1ccccc1)(c1ccccc1)C#Cn1nnc2c1cccc2 |
| InChI | InChI=1S/C23H17N3O/c27-23(20-11-5-2-6-12-20,16-15-19-9-3-1-4-10-19)17-18-26-22-14-8-7-13-21(22)24-25-26/h1-16,27H/t23-/m1/s1 |
| InChIK | DHZIKEHJCDPCQI-HSZRJFAPSA-N |
| TotalMolweight | 351.408 |
| Molweight | 351.408 |
| MonoisotopicMass | 351.137162 |
| CLogP | 4.6283 |
| CLogS | -5.849 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 287.16 |
| Relative PSA | 0.14595 |
| PolarSurfaceArea | 50.94 |
| Druglikeness | -5.6783 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
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