(7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
Formula:C20H18N2Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole is not a drug-like molecule.
| MolName | (7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole |
| MolecularFormula | C20H18N2Br2 |
| Smiles | Brc1ccc(C(C2CCC3)NN=C2/C3=C/c(cc2)ccc2Br)cc1 |
| InChI | InChI=1S/C20H18Br2N2/c21-16-8-4-13(5-9-16)12-15-2-1-3-18-19(23-24-20(15)18)14-6-10-17(22)11-7-14/h4-12,18-19,23H,1-3H2 |
| InChIK | NYKIWIYUBPZHQN-UHFFFAOYSA-N |
| TotalMolweight | 446.185 |
| Molweight | 446.185 |
| MonoisotopicMass | 443.98367 |
| CLogP | 5.7887 |
| CLogS | -6.293 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 268.7 |
| Relative PSA | 0.085486 |
| PolarSurfaceArea | 24.39 |
| Druglikeness | -2.4322 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
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1 - (7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole | 2 - (7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
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