(3E)-3-benzylideneisoquinoline-1,4-dione
Formula:C16H11NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-benzylideneisoquinoline-1,4-dione is a drug-like molecule.
| MolName | (3E)-3-benzylideneisoquinoline-1,4-dione |
| MolecularFormula | C16H11NO2 |
| Smiles | O=C(/C(/N1)=C\c2ccccc2)c(cccc2)c2C1=O |
| InChI | InChI=1S/C16H11NO2/c18-15-12-8-4-5-9-13(12)16(19)17-14(15)10-11-6-2-1-3-7-11/h1-10H,(H,17,19) |
| InChIK | LYBRXUXQYIYHPT-UHFFFAOYSA-N |
| TotalMolweight | 249.268 |
| Molweight | 249.268 |
| MonoisotopicMass | 249.078979 |
| CLogP | 2.729 |
| CLogS | -4.129 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 191.19 |
| Relative PSA | 0.19635 |
| PolarSurfaceArea | 46.17 |
| Druglikeness | 2.9465 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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