2-[2-bromo-4-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
Formula:C20H15N2O4Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[2-bromo-4-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-bromo-4-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]acetic acid |
| MolecularFormula | C20H15N2O4Br |
| Smiles | OC(COc(ccc(/C=N\NC(c1cccc2ccccc12)=O)c1)c1Br)=O |
| InChI | InChI=1S/C20H15BrN2O4/c21-17-10-13(8-9-18(17)27-12-19(24)25)11-22-23-20(26)16-7-3-5-14-4-1-2-6-15(14)16/h1-11H,12H2,(H,23,26)(H,24,25) |
| InChIK | OHRAMIYECULDDG-UHFFFAOYSA-N |
| TotalMolweight | 427.253 |
| Molweight | 427.253 |
| MonoisotopicMass | 426.021519 |
| CLogP | 4.1812 |
| CLogS | -5.954 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 288.08 |
| Relative PSA | 0.25045 |
| PolarSurfaceArea | 87.99 |
| Druglikeness | 2.407 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-bromo-4-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]acetic acid | 2 - 2-[2-bromo-4-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
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