4-[(7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
Formula:C24H22N2O3Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid is not a drug-like molecule.
| MolName | 4-[(7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid |
| MolecularFormula | C24H22N2O3Br2 |
| Smiles | OC(CCC(N(C(C1CCC2)c(cc3)ccc3Br)N=C1/C2=C/c(cc1)ccc1Br)=O)=O |
| InChI | InChI=1S/C24H22Br2N2O3/c25-18-8-4-15(5-9-18)14-17-2-1-3-20-23(17)27-28(21(29)12-13-22(30)31)24(20)16-6-10-19(26)11-7-16/h4-11,14,20,24H,1-3,12-13H2,(H,30,31) |
| InChIK | SZZCNJIYMVEXHD-UHFFFAOYSA-N |
| TotalMolweight | 546.258 |
| Molweight | 546.258 |
| MonoisotopicMass | 543.999715 |
| CLogP | 5.4956 |
| CLogS | -6.085 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 336.91 |
| Relative PSA | 0.16099 |
| PolarSurfaceArea | 69.97 |
| Druglikeness | -1.2242 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 4-[(7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid | 2 - 4-[(7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
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