(3aR,5aR,9R,9aS,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
Formula:C19H19NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3aR,5aR,9R,9aS,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione is a drug-like molecule.
| MolName | (3aR,5aR,9R,9aS,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione |
| MolecularFormula | C19H19NO4 |
| Smiles | O[C@@H]([C@H]([C@@H]1C(N2Cc3ccccc3)=O)[C@H]3CC[C@H]1C2=O)C=CC3=O |
| InChI | InChI=1S/C19H19NO4/c21-14-8-9-15(22)16-12(14)6-7-13-17(16)19(24)20(18(13)23)10-11-4-2-1-3-5-11/h1-5,8-9,12-13,15-17,22H,6-7,10H2/t12-,13-,15-,16-,17+/m0/s1 |
| InChIK | XZDMHZDEJYFJDJ-XPYWIHLFSA-N |
| TotalMolweight | 325.363 |
| Molweight | 325.363 |
| MonoisotopicMass | 325.131409 |
| CLogP | 0.964 |
| CLogS | -2.697 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 232.94 |
| Relative PSA | 0.23942 |
| PolarSurfaceArea | 74.68 |
| Druglikeness | 3.9117 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3aR,5aR,9R,9aS,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione | 2 - (3aR,5aR,9R,9aS,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off