2-[2,4-dibromo-6-[(Z)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C16H12N2O5Br2
Mutagenic:low
Tumorigenic:none
Reproductive Effective:high
2-[2,4-dibromo-6-[(Z)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2,4-dibromo-6-[(Z)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C16H12N2O5Br2 |
| Smiles | OC(COc(c(/C=N\NC(c1cc(O)ccc1)=O)cc(Br)c1)c1Br)=O |
| InChI | InChI=1S/C16H12Br2N2O5/c17-11-4-10(15(13(18)6-11)25-8-14(22)23)7-19-20-16(24)9-2-1-3-12(21)5-9/h1-7,21H,8H2,(H,20,24)(H,22,23) |
| InChIK | ZDSMBMDQAPBRRS-UHFFFAOYSA-N |
| TotalMolweight | 472.088 |
| Molweight | 472.088 |
| MonoisotopicMass | 469.911295 |
| CLogP | 3.3663 |
| CLogS | -4.886 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 278.46 |
| Relative PSA | 0.30615 |
| PolarSurfaceArea | 108.22 |
| Druglikeness | 2.407 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2,4-dibromo-6-[(Z)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[2,4-dibromo-6-[(Z)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
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