2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-nitrophenyl)quinazolin-4-one
Formula:C23H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-nitrophenyl)quinazolin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-nitrophenyl)quinazolin-4-one |
| MolecularFormula | C23H15N3O5 |
| Smiles | [O-][N+](c(cccc1)c1N(C(/C=C/c(cc1)cc2c1OCO2)=Nc1c2cccc1)C2=O)=O |
| InChI | InChI=1S/C23H15N3O5/c27-23-16-5-1-2-6-17(16)24-22(25(23)18-7-3-4-8-19(18)26(28)29)12-10-15-9-11-20-21(13-15)31-14-30-20/h1-13H,14H2 |
| InChIK | DWIMETYAEAWWIB-UHFFFAOYSA-N |
| TotalMolweight | 413.388 |
| Molweight | 413.388 |
| MonoisotopicMass | 413.101172 |
| CLogP | 3.4999 |
| CLogS | -6.229 |
| H Acceptors | 8 |
| TotalSurfaceArea | 300.73 |
| Relative PSA | 0.2611 |
| PolarSurfaceArea | 96.95 |
| Druglikeness | -3.3935 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-nitrophenyl)quinazolin-4-one | 2 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-nitrophenyl)quinazolin-4-one
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