2-[4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
Formula:C14H11N2O4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid |
| MolecularFormula | C14H11N2O4BrS |
| Smiles | OC(COc(cc1)c(/C=N\NC(c2cccs2)=O)cc1Br)=O |
| InChI | InChI=1S/C14H11BrN2O4S/c15-10-3-4-11(21-8-13(18)19)9(6-10)7-16-17-14(20)12-2-1-5-22-12/h1-7H,8H2,(H,17,20)(H,18,19) |
| InChIK | KCSKSAXPGIGZQX-UHFFFAOYSA-N |
| TotalMolweight | 383.221 |
| Molweight | 383.221 |
| MonoisotopicMass | 381.962289 |
| CLogP | 2.8534 |
| CLogS | -4.358 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 249.42 |
| Relative PSA | 0.3709 |
| PolarSurfaceArea | 116.23 |
| Druglikeness | 4.3456 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid | 2 - 2-[4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
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