2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
Formula:C23H15N2O3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-3-phenylquinazolin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-3-phenylquinazolin-4-one |
| MolecularFormula | C23H15N2O3I |
| Smiles | O=C(c(cc(cc1)I)c1N=C1/C=C/c(cc2)cc3c2OCO3)N1c1ccccc1 |
| InChI | InChI=1S/C23H15IN2O3/c24-16-8-9-19-18(13-16)23(27)26(17-4-2-1-3-5-17)22(25-19)11-7-15-6-10-20-21(12-15)29-14-28-20/h1-13H,14H2 |
| InChIK | KPVWVIKOBBDNPP-UHFFFAOYSA-N |
| TotalMolweight | 494.283 |
| Molweight | 494.283 |
| MonoisotopicMass | 494.012741 |
| CLogP | 4.8586 |
| CLogS | -6.785 |
| H Acceptors | 5 |
| TotalSurfaceArea | 303.34 |
| Relative PSA | 0.15857 |
| PolarSurfaceArea | 51.13 |
| Druglikeness | 2.2285 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-3-phenylquinazolin-4-one | 2 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
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