1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]prop-2-en-1-one
Formula:C23H20N2OF2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | 1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]prop-2-en-1-one |
| MolecularFormula | C23H20N2OF2 |
| Smiles | C=CC(N(C(C1CCC2)c(cc3)ccc3F)N=C1/C2=C/c(cc1)ccc1F)=O |
| InChI | InChI=1S/C23H20F2N2O/c1-2-21(28)27-23(16-8-12-19(25)13-9-16)20-5-3-4-17(22(20)26-27)14-15-6-10-18(24)11-7-15/h2,6-14,20,23H,1,3-5H2 |
| InChIK | KMLJCANKPGNTHO-UHFFFAOYSA-N |
| TotalMolweight | 378.421 |
| Molweight | 378.421 |
| MonoisotopicMass | 378.154369 |
| CLogP | 4.8832 |
| CLogS | -5.239 |
| H Acceptors | 3 |
| TotalSurfaceArea | 285.27 |
| Relative PSA | 0.098503 |
| PolarSurfaceArea | 32.67 |
| Druglikeness | -7.899 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
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1 - 1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]prop-2-en-1-one | 2 - 1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]prop-2-en-1-one
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