2-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
Formula:C22H14N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one |
| MolecularFormula | C22H14N3O3Cl |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C=C/c(cc1)ccc1Cl)=Nc1c2cccc1)C2=O)=O |
| InChI | InChI=1S/C22H14ClN3O3/c23-16-8-5-15(6-9-16)7-14-21-24-20-4-2-1-3-19(20)22(27)25(21)17-10-12-18(13-11-17)26(28)29/h1-14H |
| InChIK | PKUCHYYIMQGQDV-UHFFFAOYSA-N |
| TotalMolweight | 403.824 |
| Molweight | 403.824 |
| MonoisotopicMass | 403.072369 |
| CLogP | 3.9945 |
| CLogS | -6.254 |
| H Acceptors | 6 |
| TotalSurfaceArea | 295.89 |
| Relative PSA | 0.19778 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -3.2948 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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