(E)-1-(benzotriazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
Formula:C15H10N3OF
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-1-(benzotriazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(benzotriazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one |
| MolecularFormula | C15H10N3OF |
| Smiles | O=C(/C=C/c(cc1)ccc1F)n1nnc2c1cccc2 |
| InChI | InChI=1S/C15H10FN3O/c16-12-8-5-11(6-9-12)7-10-15(20)19-14-4-2-1-3-13(14)17-18-19/h1-10H |
| InChIK | YZGAMXGOBFNJBT-UHFFFAOYSA-N |
| TotalMolweight | 267.262 |
| Molweight | 267.262 |
| MonoisotopicMass | 267.08079 |
| CLogP | 2.7099 |
| CLogS | -4.042 |
| H Acceptors | 4 |
| TotalSurfaceArea | 204.94 |
| Relative PSA | 0.20421 |
| PolarSurfaceArea | 47.78 |
| Druglikeness | -5.2781 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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