[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
Formula:C22H14N3O6Br3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C22H14N3O6Br3 |
| Smiles | [O-][N+](c(cc1)cc(Br)c1OCC(N/N=C\c(cc(cc1)Br)c1OC(c(cc1)ccc1Br)=O)=O)=O |
| InChI | InChI=1S/C22H14Br3N3O6/c23-15-3-1-13(2-4-15)22(30)34-19-7-5-16(24)9-14(19)11-26-27-21(29)12-33-20-8-6-17(28(31)32)10-18(20)25/h1-11H,12H2,(H,27,29) |
| InChIK | CUVOZIIWKUGZKF-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 | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61765 |
| 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 | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate | 2 - [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
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