(2E)-3-(benzotriazol-1-yl)-2-phenylpenta-2,4-dien-1-ol
Formula:C17H15N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(2E)-3-(benzotriazol-1-yl)-2-phenylpenta-2,4-dien-1-ol is a drug-like molecule.
| MolName | (2E)-3-(benzotriazol-1-yl)-2-phenylpenta-2,4-dien-1-ol |
| MolecularFormula | C17H15N3O |
| Smiles | C=C/C(/n1nnc2c1cccc2)=C(\CO)/c1ccccc1 |
| InChI | InChI=1S/C17H15N3O/c1-2-16(14(12-21)13-8-4-3-5-9-13)20-17-11-7-6-10-15(17)18-19-20/h2-11,21H,1,12H2 |
| InChIK | RKKKCACFAHRLMV-UHFFFAOYSA-N |
| TotalMolweight | 277.326 |
| Molweight | 277.326 |
| MonoisotopicMass | 277.121512 |
| CLogP | 3.1224 |
| CLogS | -3.654 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 221.91 |
| Relative PSA | 0.18886 |
| PolarSurfaceArea | 50.94 |
| Druglikeness | -5.8525 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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