2-[4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromophenoxy]acetic acid
Formula:C18H13N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromophenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromophenoxy]acetic acid |
| MolecularFormula | C18H13N2O5Br |
| Smiles | OC(COc(ccc(/C=N\NC(c1cc(cccc2)c2o1)=O)c1)c1Br)=O |
| InChI | InChI=1S/C18H13BrN2O5/c19-13-7-11(5-6-15(13)25-10-17(22)23)9-20-21-18(24)16-8-12-3-1-2-4-14(12)26-16/h1-9H,10H2,(H,21,24)(H,22,23) |
| InChIK | NMYSZOFOJASFDC-UHFFFAOYSA-N |
| TotalMolweight | 417.214 |
| Molweight | 417.214 |
| MonoisotopicMass | 416.000784 |
| CLogP | 3.4924 |
| CLogS | -5.531 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 277.77 |
| Relative PSA | 0.31054 |
| PolarSurfaceArea | 101.13 |
| Druglikeness | 2.9686 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromophenoxy]acetic acid | 2 - 2-[4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromophenoxy]acetic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off