3-(4-nitrophenyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
Formula:C22H14N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-nitrophenyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-(4-nitrophenyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one |
| MolecularFormula | C22H14N4O5 |
| Smiles | [O-][N+](c1ccc(/C=C/C(N2c(cc3)ccc3[N+]([O-])=O)=Nc(cccc3)c3C2=O)cc1)=O |
| InChI | InChI=1S/C22H14N4O5/c27-22-19-3-1-2-4-20(19)23-21(14-7-15-5-8-17(9-6-15)25(28)29)24(22)16-10-12-18(13-11-16)26(30)31/h1-14H |
| InChIK | XIAOWSGJPRXENW-UHFFFAOYSA-N |
| TotalMolweight | 414.376 |
| Molweight | 414.376 |
| MonoisotopicMass | 414.096421 |
| CLogP | 2.4669 |
| CLogS | -5.978 |
| H Acceptors | 9 |
| TotalSurfaceArea | 304.14 |
| Relative PSA | 0.29243 |
| PolarSurfaceArea | 124.31 |
| Druglikeness | -3.3695 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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