[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
Formula:C20H12N3O7Br3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate |
| MolecularFormula | C20H12N3O7Br3 |
| Smiles | [O-][N+](c1ccc(C(Oc2ccc(/C=N\NC(COc(c(Br)cc(Br)c3)c3Br)=O)cc2)=O)o1)=O |
| InChI | InChI=1S/C20H12Br3N3O7/c21-12-7-14(22)19(15(23)8-12)31-10-17(27)25-24-9-11-1-3-13(4-2-11)32-20(28)16-5-6-18(33-16)26(29)30/h1-9H,10H2,(H,25,27) |
| InChIK | RREZIAZTPLOQLM-UHFFFAOYSA-N |
| TotalMolweight | 646.041 |
| Molweight | 646.041 |
| MonoisotopicMass | 642.822535 |
| CLogP | 5.0011 |
| CLogS | -8.14 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 367.51 |
| Relative PSA | 0.30905 |
| PolarSurfaceArea | 135.95 |
| Druglikeness | -0.70445 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate | 2 - [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
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