N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-nitrobenzohydrazide
Formula:C18H18N4O6
Mutagenic:none
Tumorigenic:low
Reproductive Effective:high
N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-nitrobenzohydrazide is a drug-like molecule.
| MolName | N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-nitrobenzohydrazide |
| MolecularFormula | C18H18N4O6 |
| Smiles | [O-][N+](c(cc1)ccc1C(NNC(CCN(C([C@H]1[C@@H]2CC=CC1)=O)C2=O)=O)=O)=O |
| InChI | InChI=1S/C18H18N4O6/c23-15(19-20-16(24)11-5-7-12(8-6-11)22(27)28)9-10-21-17(25)13-3-1-2-4-14(13)18(21)26/h1-2,5-8,13-14H,3-4,9-10H2,(H,19,23)(H,20,24)/t13-,14+ |
| InChIK | PSWFHJYGFFLSQA-OKILXGFUSA-N |
| TotalMolweight | 386.363 |
| Molweight | 386.363 |
| MonoisotopicMass | 386.122636 |
| CLogP | -0.6873 |
| CLogS | -3.361 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 280.69 |
| Relative PSA | 0.38851 |
| PolarSurfaceArea | 141.4 |
| Druglikeness | -0.7868 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-nitrobenzohydrazide | 2 - N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-nitrobenzohydrazide
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