3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-quinoxalin-2-one
Formula:C17H12N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-quinoxalin-2-one is a drug-like molecule.
| MolName | 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-quinoxalin-2-one |
| MolecularFormula | C17H12N2O3 |
| Smiles | O=C1Nc(cccc2)c2N=C1/C=C/c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H12N2O3/c20-17-14(18-12-3-1-2-4-13(12)19-17)7-5-11-6-8-15-16(9-11)22-10-21-15/h1-9H,10H2,(H,19,20) |
| InChIK | ULYUCGFCDAHNTD-UHFFFAOYSA-N |
| TotalMolweight | 292.293 |
| Molweight | 292.293 |
| MonoisotopicMass | 292.084793 |
| CLogP | 2.3463 |
| CLogS | -4.263 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 218.46 |
| Relative PSA | 0.25639 |
| PolarSurfaceArea | 59.92 |
| Druglikeness | 3.0346 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| StereoCon |
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1 - 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-quinoxalin-2-one | 2 - 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-quinoxalin-2-one
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