3-(4-bromophenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one
Formula:C22H14N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-bromophenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-(4-bromophenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one |
| MolecularFormula | C22H14N3O3Br |
| Smiles | [O-][N+](c1c(/C=C/C(N2c(cc3)ccc3Br)=Nc(cccc3)c3C2=O)cccc1)=O |
| InChI | InChI=1S/C22H14BrN3O3/c23-16-10-12-17(13-11-16)25-21(24-19-7-3-2-6-18(19)22(25)27)14-9-15-5-1-4-8-20(15)26(28)29/h1-14H |
| InChIK | HIAMGDYXKDMBIH-UHFFFAOYSA-N |
| TotalMolweight | 448.275 |
| Molweight | 448.275 |
| MonoisotopicMass | 447.021853 |
| CLogP | 4.1137 |
| CLogS | -6.352 |
| H Acceptors | 6 |
| TotalSurfaceArea | 299.1 |
| Relative PSA | 0.19565 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -5.1595 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44828 |
| 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 | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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