[(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone
Formula:C27H20N3O3Br2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone is not a drug-like molecule.
| MolName | [(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone |
| MolecularFormula | C27H20N3O3Br2Cl |
| Smiles | [O-][N+](c(cc(cc1)C(N(C(C2CCC3)c(cc4)ccc4Br)N=C2/C3=C\c(cc2)ccc2Br)=O)c1Cl)=O |
| InChI | InChI=1S/C27H20Br2ClN3O3/c28-20-9-4-16(5-10-20)14-18-2-1-3-22-25(18)31-32(26(22)17-6-11-21(29)12-7-17)27(34)19-8-13-23(30)24(15-19)33(35)36/h4-15,22,26H,1-3H2 |
| InChIK | ZDNBRCBWQVHZMF-UHFFFAOYSA-N |
| TotalMolweight | 629.735 |
| Molweight | 629.735 |
| MonoisotopicMass | 626.955991 |
| CLogP | 6.9913 |
| CLogS | -8.436 |
| H Acceptors | 6 |
| TotalSurfaceArea | 384.14 |
| Relative PSA | 0.15234 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -6.1069 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - [(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone | 2 - [(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone
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