4-chloro-3-[5-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H14N2O4ClF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-chloro-3-[5-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 4-chloro-3-[5-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H14N2O4ClF3 |
| Smiles | OC(c(cc1)cc(-c2ccc(/C=N\NC(Cc3cc(C(F)(F)F)ccc3)=O)o2)c1Cl)=O |
| InChI | InChI=1S/C21H14ClF3N2O4/c22-17-6-4-13(20(29)30)10-16(17)18-7-5-15(31-18)11-26-27-19(28)9-12-2-1-3-14(8-12)21(23,24)25/h1-8,10-11H,9H2,(H,27,28)(H,29,30) |
| InChIK | RRCFHXOMCZSCAQ-UHFFFAOYSA-N |
| TotalMolweight | 450.799 |
| Molweight | 450.799 |
| MonoisotopicMass | 450.059419 |
| CLogP | 5.078 |
| CLogS | -6.673 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 319.18 |
| Relative PSA | 0.23892 |
| PolarSurfaceArea | 91.9 |
| Druglikeness | -0.81781 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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