3-[5-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C20H13N2O5Br3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[5-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[5-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C20H13N2O5Br3 |
| Smiles | OC(c1cccc(-c2ccc(/C=N\NC(COc(c(Br)cc(Br)c3)c3Br)=O)o2)c1)=O |
| InChI | InChI=1S/C20H13Br3N2O5/c21-13-7-15(22)19(16(23)8-13)29-10-18(26)25-24-9-14-4-5-17(30-14)11-2-1-3-12(6-11)20(27)28/h1-9H,10H2,(H,25,26)(H,27,28) |
| InChIK | NETDJTFDJTZMAV-UHFFFAOYSA-N |
| TotalMolweight | 601.044 |
| Molweight | 601.044 |
| MonoisotopicMass | 597.837456 |
| CLogP | 5.3761 |
| CLogS | -7.476 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 340.19 |
| Relative PSA | 0.25356 |
| PolarSurfaceArea | 101.13 |
| Druglikeness | 4.4883 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
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