4-[[2-bromo-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
Formula:C20H15N2O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[2-bromo-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[2-bromo-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C20H15N2O4BrS |
| Smiles | OC(c1ccc(COc(ccc(/C=N\NC(c2cccs2)=O)c2)c2Br)cc1)=O |
| InChI | InChI=1S/C20H15BrN2O4S/c21-16-10-14(11-22-23-19(24)18-2-1-9-28-18)5-8-17(16)27-12-13-3-6-15(7-4-13)20(25)26/h1-11H,12H2,(H,23,24)(H,25,26) |
| InChIK | QXWXSAATZZEYJZ-UHFFFAOYSA-N |
| TotalMolweight | 459.319 |
| Molweight | 459.319 |
| MonoisotopicMass | 457.993589 |
| CLogP | 4.6266 |
| CLogS | -5.919 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 309.18 |
| Relative PSA | 0.29921 |
| PolarSurfaceArea | 116.23 |
| Druglikeness | 4.0201 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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1 - 4-[[2-bromo-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid | 2 - 4-[[2-bromo-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
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