4-[5-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H15N2O4F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[5-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H15N2O4F3 |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=N\NC(Cc2cccc(C(F)(F)F)c2)=O)o1)=O |
| InChI | InChI=1S/C21H15F3N2O4/c22-21(23,24)16-3-1-2-13(10-16)11-19(27)26-25-12-17-8-9-18(30-17)14-4-6-15(7-5-14)20(28)29/h1-10,12H,11H2,(H,26,27)(H,28,29) |
| InChIK | GHIHNHRCKKKEBT-UHFFFAOYSA-N |
| TotalMolweight | 416.354 |
| Molweight | 416.354 |
| MonoisotopicMass | 416.098392 |
| CLogP | 4.472 |
| CLogS | -5.937 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 303.76 |
| Relative PSA | 0.25105 |
| PolarSurfaceArea | 91.9 |
| Druglikeness | -0.85986 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[5-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
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