2-[(Z)-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]hydrazinylidene]methyl]benzoic acid
Formula:C21H20N3O4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C21H20N3O4F |
| Smiles | OC(c1c(/C=N\NC(C(CC2)CCN2C(c(cc2)ccc2F)=O)=O)cccc1)=O |
| InChI | InChI=1S/C21H20FN3O4/c22-17-7-5-15(6-8-17)20(27)25-11-9-14(10-12-25)19(26)24-23-13-16-3-1-2-4-18(16)21(28)29/h1-8,13-14H,9-12H2,(H,24,26)(H,28,29) |
| InChIK | XKWHICVSNBEDSG-UHFFFAOYSA-N |
| TotalMolweight | 397.405 |
| Molweight | 397.405 |
| MonoisotopicMass | 397.143785 |
| CLogP | 3.1337 |
| CLogS | -4.269 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 299.53 |
| Relative PSA | 0.26288 |
| PolarSurfaceArea | 99.07 |
| Druglikeness | 6.0767 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]hydrazinylidene]methyl]benzoic acid
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