2-[(Z)-2,3,4,5,6-pentahydroxyhexylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
Formula:C14H18N2O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(Z)-2,3,4,5,6-pentahydroxyhexylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is a drug-like molecule.
| MolName | 2-[(Z)-2,3,4,5,6-pentahydroxyhexylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione |
| MolecularFormula | C14H18N2O8 |
| Smiles | OCC(C(C(C(/C=N\N(C(C(C12)C3OC2C=C3)=O)C1=O)O)O)O)O |
| InChI | InChI=1S/C14H18N2O8/c17-4-6(19)12(21)11(20)5(18)3-15-16-13(22)9-7-1-2-8(24-7)10(9)14(16)23/h1-3,5-12,17-21H,4H2 |
| InChIK | ABPQKJRMXSXZGS-UHFFFAOYSA-N |
| TotalMolweight | 342.303 |
| Molweight | 342.303 |
| MonoisotopicMass | 342.106318 |
| CLogP | -4.2657 |
| CLogS | -0.544 |
| H Acceptors | 10 |
| H Donors | 5 |
| TotalSurfaceArea | 225.57 |
| Relative PSA | 0.51709 |
| PolarSurfaceArea | 160.12 |
| Druglikeness | 3.42 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Sp3Atoms | 15 |
| Symmetricatoms | 5 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-[(Z)-2,3,4,5,6-pentahydroxyhexylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione | 2 - 2-[(Z)-2,3,4,5,6-pentahydroxyhexylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
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