4-[2-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C20H14N3O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[2-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C20H14N3O3F3 |
| Smiles | OC(c(cc1)ccc1-n1c(/C=N\NC(c2cccc(C(F)(F)F)c2)=O)ccc1)=O |
| InChI | InChI=1S/C20H14F3N3O3/c21-20(22,23)15-4-1-3-14(11-15)18(27)25-24-12-17-5-2-10-26(17)16-8-6-13(7-9-16)19(28)29/h1-12H,(H,25,27)(H,28,29) |
| InChIK | OTVDTGYSAKEREL-UHFFFAOYSA-N |
| TotalMolweight | 401.343 |
| Molweight | 401.343 |
| MonoisotopicMass | 401.098726 |
| CLogP | 3.7739 |
| CLogS | -6.849 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 289.51 |
| Relative PSA | 0.2384 |
| PolarSurfaceArea | 83.69 |
| Druglikeness | -1.9317 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[2-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 4-[2-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
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