6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one
Formula:C20H12N3O4I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one is a drug-like molecule.
| MolName | 6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one |
| MolecularFormula | C20H12N3O4I |
| Smiles | [O-][N+](c1ccc(/C=C/C(N2c3ccccc3)=Nc(ccc(I)c3)c3C2=O)o1)=O |
| InChI | InChI=1S/C20H12IN3O4/c21-13-6-9-17-16(12-13)20(25)23(14-4-2-1-3-5-14)18(22-17)10-7-15-8-11-19(28-15)24(26)27/h1-12H |
| InChIK | JIYICJPGEQZOSV-UHFFFAOYSA-N |
| TotalMolweight | 485.232 |
| Molweight | 485.232 |
| MonoisotopicMass | 484.987255 |
| CLogP | 3.3657 |
| CLogS | -6.741 |
| H Acceptors | 7 |
| TotalSurfaceArea | 296.44 |
| Relative PSA | 0.24501 |
| PolarSurfaceArea | 91.63 |
| Druglikeness | -0.61 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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