3-[3-(trichloromethyl)phenyl]-2-[(E)-2-[4-(trichloromethyl)phenyl]ethenyl]quinazolin-4-one
Formula:C24H14N2OCl6
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
3-[3-(trichloromethyl)phenyl]-2-[(E)-2-[4-(trichloromethyl)phenyl]ethenyl]quinazolin-4-one is not a drug-like molecule.
| MolName | 3-[3-(trichloromethyl)phenyl]-2-[(E)-2-[4-(trichloromethyl)phenyl]ethenyl]quinazolin-4-one |
| MolecularFormula | C24H14N2OCl6 |
| Smiles | O=C(c(cccc1)c1N=C1/C=C/c2ccc(C(Cl)(Cl)Cl)cc2)N1c1cccc(C(Cl)(Cl)Cl)c1 |
| InChI | InChI=1S/C24H14Cl6N2O/c25-23(26,27)16-11-8-15(9-12-16)10-13-21-31-20-7-2-1-6-19(20)22(33)32(21)18-5-3-4-17(14-18)24(28,29)30/h1-14H |
| InChIK | KHGGHYCIPRWWIC-UHFFFAOYSA-N |
| TotalMolweight | 559.106 |
| Molweight | 559.106 |
| MonoisotopicMass | 555.923725 |
| CLogP | 7.7029 |
| CLogS | -10.576 |
| H Acceptors | 3 |
| TotalSurfaceArea | 370.14 |
| Relative PSA | 0.075917 |
| PolarSurfaceArea | 32.67 |
| Druglikeness | 1.5325 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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1 - 3-[3-(trichloromethyl)phenyl]-2-[(E)-2-[4-(trichloromethyl)phenyl]ethenyl]quinazolin-4-one | 2 - 3-[3-(trichloromethyl)phenyl]-2-[(E)-2-[4-(trichloromethyl)phenyl]ethenyl]quinazolin-4-one
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