(E)-3-(4-anilinoanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
Formula:C21H16N2OCl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-(4-anilinoanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-3-(4-anilinoanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one |
| MolecularFormula | C21H16N2OCl2 |
| Smiles | O=C(/C=C/Nc(cc1)ccc1Nc1ccccc1)c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C21H16Cl2N2O/c22-19-11-6-15(14-20(19)23)21(26)12-13-24-16-7-9-18(10-8-16)25-17-4-2-1-3-5-17/h1-14,24-25H |
| InChIK | JFGOXAKKBSTLTB-UHFFFAOYSA-N |
| TotalMolweight | 383.277 |
| Molweight | 383.277 |
| MonoisotopicMass | 382.063967 |
| CLogP | 5.2169 |
| CLogS | -6.836 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 290.79 |
| Relative PSA | 0.12366 |
| PolarSurfaceArea | 41.13 |
| Druglikeness | 0.65801 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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