(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
Formula:C20H18N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole is a drug-like molecule.
| MolName | (7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole |
| MolecularFormula | C20H18N4O4 |
| Smiles | [O-][N+](c1ccc(C(C2CCC3)NN=C2/C3=C/c(cc2)ccc2[N+]([O-])=O)cc1)=O |
| InChI | InChI=1S/C20H18N4O4/c25-23(26)16-8-4-13(5-9-16)12-15-2-1-3-18-19(21-22-20(15)18)14-6-10-17(11-7-14)24(27)28/h4-12,18-19,21H,1-3H2 |
| InChIK | SJMNREBVDHZEOD-UHFFFAOYSA-N |
| TotalMolweight | 378.387 |
| Molweight | 378.387 |
| MonoisotopicMass | 378.132806 |
| CLogP | 2.4951 |
| CLogS | -5.545 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 278.78 |
| Relative PSA | 0.30063 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -5.8563 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole | 2 - (7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
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