2-[4-bromo-2-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenoxy]acetic acid
Formula:C18H14N3O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[4-bromo-2-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-bromo-2-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenoxy]acetic acid |
| MolecularFormula | C18H14N3O3Br |
| Smiles | OC(COc(cc1)c(/C=N\Nc2cccc3cccnc23)cc1Br)=O |
| InChI | InChI=1S/C18H14BrN3O3/c19-14-6-7-16(25-11-17(23)24)13(9-14)10-21-22-15-5-1-3-12-4-2-8-20-18(12)15/h1-10,22H,11H2,(H,23,24) |
| InChIK | BSYBZDOJJOFUQO-UHFFFAOYSA-N |
| TotalMolweight | 400.231 |
| Molweight | 400.231 |
| MonoisotopicMass | 399.021853 |
| CLogP | 4.9421 |
| CLogS | -4.482 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 269.09 |
| Relative PSA | 0.26043 |
| PolarSurfaceArea | 83.81 |
| Druglikeness | 0.2045 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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