2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one
Formula:C23H14N2O3ClI
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one is not a drug-like molecule.
| MolName | 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one |
| MolecularFormula | C23H14N2O3ClI |
| Smiles | O=C(c(cc(cc1)I)c1N=C1/C=C/c(cc2)cc3c2OCO3)N1c(cccc1)c1Cl |
| InChI | InChI=1S/C23H14ClIN2O3/c24-17-3-1-2-4-19(17)27-22(26-18-8-7-15(25)12-16(18)23(27)28)10-6-14-5-9-20-21(11-14)30-13-29-20/h1-12H,13H2 |
| InChIK | PXPKMMSXQGNEDK-UHFFFAOYSA-N |
| TotalMolweight | 528.728 |
| Molweight | 528.728 |
| MonoisotopicMass | 527.973768 |
| CLogP | 5.4646 |
| CLogS | -7.521 |
| H Acceptors | 5 |
| TotalSurfaceArea | 318.76 |
| Relative PSA | 0.1509 |
| PolarSurfaceArea | 51.13 |
| Druglikeness | 2.2942 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Amides | 1 |
| StereoCon |
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1 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one | 2 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one
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