(E)-2-(benzotriazol-1-yl)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
Formula:C20H14N4O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(benzotriazol-1-yl)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-2-(benzotriazol-1-yl)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one |
| MolecularFormula | C20H14N4O |
| Smiles | O=C(/C(/n1nnc2c1cccc2)=C\c1cnccc1)c1ccccc1 |
| InChI | InChI=1S/C20H14N4O/c25-20(16-8-2-1-3-9-16)19(13-15-7-6-12-21-14-15)24-18-11-5-4-10-17(18)22-23-24/h1-14H |
| InChIK | REGOBDRFICXCAB-UHFFFAOYSA-N |
| TotalMolweight | 326.358 |
| Molweight | 326.358 |
| MonoisotopicMass | 326.116761 |
| CLogP | 3.1125 |
| CLogS | -4.744 |
| H Acceptors | 5 |
| TotalSurfaceArea | 255.32 |
| Relative PSA | 0.20688 |
| PolarSurfaceArea | 60.67 |
| Druglikeness | -2.0456 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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