[4-nitro-2-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
Formula:C22H14N3O6Br3
Mutagenic:low
Tumorigenic:none
Reproductive Effective:high
[4-nitro-2-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is not a drug-like molecule.
| MolName | [4-nitro-2-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C22H14N3O6Br3 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(COc(c(Br)cc(Br)c2)c2Br)=O)c1OC(c1ccccc1)=O)=O |
| InChI | InChI=1S/C22H14Br3N3O6/c23-15-9-17(24)21(18(25)10-15)33-12-20(29)27-26-11-14-8-16(28(31)32)6-7-19(14)34-22(30)13-4-2-1-3-5-13/h1-11H,12H2,(H,27,29) |
| InChIK | YHFUHLALCHIBRN-UHFFFAOYSA-N |
| TotalMolweight | 656.08 |
| Molweight | 656.08 |
| MonoisotopicMass | 652.84327 |
| CLogP | 5.461 |
| CLogS | -7.933 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 377.82 |
| Relative PSA | 0.26327 |
| PolarSurfaceArea | 122.81 |
| Druglikeness | -2.8759 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-nitro-2-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate | 2 - [4-nitro-2-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
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