2-[(E)-2-(4-nitrophenyl)ethenyl]-3-pyridin-2-ylquinazolin-4-one
Formula:C21H14N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(4-nitrophenyl)ethenyl]-3-pyridin-2-ylquinazolin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(4-nitrophenyl)ethenyl]-3-pyridin-2-ylquinazolin-4-one |
| MolecularFormula | C21H14N4O3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(N2c3ncccc3)=Nc(cccc3)c3C2=O)cc1)=O |
| InChI | InChI=1S/C21H14N4O3/c26-21-17-5-1-2-6-18(17)23-20(24(21)19-7-3-4-14-22-19)13-10-15-8-11-16(12-9-15)25(27)28/h1-14H |
| InChIK | CBFITDAALUOZHA-UHFFFAOYSA-N |
| TotalMolweight | 370.367 |
| Molweight | 370.367 |
| MonoisotopicMass | 370.106591 |
| CLogP | 2.739 |
| CLogS | -5.248 |
| H Acceptors | 7 |
| TotalSurfaceArea | 279.23 |
| Relative PSA | 0.24886 |
| PolarSurfaceArea | 91.38 |
| Druglikeness | -3.3695 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| 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 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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