2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chlorophenyl)quinazolin-4-one
Formula:C23H15N2O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chlorophenyl)quinazolin-4-one is not a drug-like molecule.
| MolName | 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chlorophenyl)quinazolin-4-one |
| MolecularFormula | C23H15N2O3Cl |
| Smiles | O=C(c(cccc1)c1N=C1/C=C/c(cc2)cc3c2OCO3)N1c(cccc1)c1Cl |
| InChI | InChI=1S/C23H15ClN2O3/c24-17-6-2-4-8-19(17)26-22(25-18-7-3-1-5-16(18)23(26)27)12-10-15-9-11-20-21(13-15)29-14-28-20/h1-13H,14H2 |
| InChIK | ZEJJDUSWWQVWNT-UHFFFAOYSA-N |
| TotalMolweight | 402.836 |
| Molweight | 402.836 |
| MonoisotopicMass | 402.07712 |
| CLogP | 5.0275 |
| CLogS | -6.505 |
| H Acceptors | 5 |
| TotalSurfaceArea | 292.48 |
| Relative PSA | 0.16446 |
| PolarSurfaceArea | 51.13 |
| Druglikeness | 1.7496 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.44828 |
| 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 |
| Amides | 1 |
| StereoCon |
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1 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chlorophenyl)quinazolin-4-one | 2 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chlorophenyl)quinazolin-4-one
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