2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
Formula:C28H22N2O3F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid is not a drug-like molecule.
| MolName | 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid |
| MolecularFormula | C28H22N2O3F2 |
| Smiles | OC(c(cccc1)c1C(N(C(C1CCC2)c(cc3)ccc3F)N=C1/C2=C/c(cc1)ccc1F)=O)=O |
| InChI | InChI=1S/C28H22F2N2O3/c29-20-12-8-17(9-13-20)16-19-4-3-7-24-25(19)31-32(26(24)18-10-14-21(30)15-11-18)27(33)22-5-1-2-6-23(22)28(34)35/h1-2,5-6,8-16,24,26H,3-4,7H2,(H,34,35) |
| InChIK | HFGXQPZPILEJNV-UHFFFAOYSA-N |
| TotalMolweight | 472.49 |
| Molweight | 472.49 |
| MonoisotopicMass | 472.159849 |
| CLogP | 5.5432 |
| CLogS | -6.213 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 344.59 |
| Relative PSA | 0.1574 |
| PolarSurfaceArea | 69.97 |
| Druglikeness | -0.73961 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 - 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid | 2 - 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
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