(3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
Formula:C16H17N2O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is a drug-like molecule.
| MolName | (3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one |
| MolecularFormula | C16H17N2O2Cl |
| Smiles | O=C(/C=C1/NC(CCCC2)C2NC1=O)c(cc1)ccc1Cl |
| InChI | InChI=1S/C16H17ClN2O2/c17-11-7-5-10(6-8-11)15(20)9-14-16(21)19-13-4-2-1-3-12(13)18-14/h5-9,12-13,18H,1-4H2,(H,19,21) |
| InChIK | ADZVPYLQAPRLNN-UHFFFAOYSA-N |
| TotalMolweight | 304.776 |
| Molweight | 304.776 |
| MonoisotopicMass | 304.097855 |
| CLogP | 1.9382 |
| CLogS | -4.266 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 224.85 |
| Relative PSA | 0.21792 |
| PolarSurfaceArea | 58.2 |
| Druglikeness | -0.9504 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one | 2 - (3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
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