2-[(E)-2-(furan-2-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
Formula:C20H13N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(furan-2-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(furan-2-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one |
| MolecularFormula | C20H13N3O4 |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C=C/c1ccco1)=Nc1c2cccc1)C2=O)=O |
| InChI | InChI=1S/C20H13N3O4/c24-20-17-5-1-2-6-18(17)21-19(12-11-16-4-3-13-27-16)22(20)14-7-9-15(10-8-14)23(25)26/h1-13H |
| InChIK | ZWCZZPCWYKIEPN-UHFFFAOYSA-N |
| TotalMolweight | 359.34 |
| Molweight | 359.34 |
| MonoisotopicMass | 359.090607 |
| CLogP | 2.5772 |
| CLogS | -5.2 |
| H Acceptors | 7 |
| TotalSurfaceArea | 270.16 |
| Relative PSA | 0.26884 |
| PolarSurfaceArea | 91.63 |
| Druglikeness | -3.1912 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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