3-(4-chloro-2-nitrophenyl)-2-[(E)-2-(2-chlorophenyl)ethenyl]quinazolin-4-one
Formula:C22H13N3O3Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
3-(4-chloro-2-nitrophenyl)-2-[(E)-2-(2-chlorophenyl)ethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-(4-chloro-2-nitrophenyl)-2-[(E)-2-(2-chlorophenyl)ethenyl]quinazolin-4-one |
| MolecularFormula | C22H13N3O3Cl2 |
| Smiles | [O-][N+](c(cc(cc1)Cl)c1N(C(/C=C/c(cccc1)c1Cl)=Nc1c2cccc1)C2=O)=O |
| InChI | InChI=1S/C22H13Cl2N3O3/c23-15-10-11-19(20(13-15)27(29)30)26-21(12-9-14-5-1-3-7-17(14)24)25-18-8-4-2-6-16(18)22(26)28/h1-13H |
| InChIK | HSPZMHTZKCJJFD-UHFFFAOYSA-N |
| TotalMolweight | 438.269 |
| Molweight | 438.269 |
| MonoisotopicMass | 437.033396 |
| CLogP | 4.6005 |
| CLogS | -6.99 |
| H Acceptors | 6 |
| TotalSurfaceArea | 311.31 |
| Relative PSA | 0.18798 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -3.2948 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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