(Z)-2-(aziridin-1-yl)-1,4-diphenylbut-2-ene-1,4-dione
Formula:C18H15NO2
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
(Z)-2-(aziridin-1-yl)-1,4-diphenylbut-2-ene-1,4-dione is a drug-like molecule.
| MolName | (Z)-2-(aziridin-1-yl)-1,4-diphenylbut-2-ene-1,4-dione |
| MolecularFormula | C18H15NO2 |
| Smiles | O=C(/C=C(/C(c1ccccc1)=O)\N1CC1)c1ccccc1 |
| InChI | InChI=1S/C18H15NO2/c20-17(14-7-3-1-4-8-14)13-16(19-11-12-19)18(21)15-9-5-2-6-10-15/h1-10,13H,11-12H2 |
| InChIK | BLVAZCJMCANFNJ-UHFFFAOYSA-N |
| TotalMolweight | 277.322 |
| Molweight | 277.322 |
| MonoisotopicMass | 277.110279 |
| CLogP | 2.9015 |
| CLogS | -3.635 |
| H Acceptors | 3 |
| TotalSurfaceArea | 215.55 |
| Relative PSA | 0.12818 |
| PolarSurfaceArea | 37.15 |
| Druglikeness | 3.8153 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| StereoCon |
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