4-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
Formula:C16H11N2O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C16H11N2O3F3 |
| Smiles | OC(c1ccc(/C=N\NC(c2cccc(C(F)(F)F)c2)=O)cc1)=O |
| InChI | InChI=1S/C16H11F3N2O3/c17-16(18,19)13-3-1-2-12(8-13)14(22)21-20-9-10-4-6-11(7-5-10)15(23)24/h1-9H,(H,21,22)(H,23,24) |
| InChIK | KOHFUDXUOVQNQB-UHFFFAOYSA-N |
| TotalMolweight | 336.268 |
| Molweight | 336.268 |
| MonoisotopicMass | 336.072177 |
| CLogP | 3.535 |
| CLogS | -4.512 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 240.55 |
| Relative PSA | 0.25837 |
| PolarSurfaceArea | 78.76 |
| Druglikeness | -3.0275 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
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