[4-bromo-2-[(Z)-[[2-(4-chloro-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
Formula:C22H15N3O6BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-bromo-2-[(Z)-[[2-(4-chloro-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[2-(4-chloro-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C22H15N3O6BrCl |
| Smiles | [O-][N+](c(cc(cc1)Cl)c1OCC(N/N=C\c(cc(cc1)Br)c1OC(c1ccccc1)=O)=O)=O |
| InChI | InChI=1S/C22H15BrClN3O6/c23-16-6-8-19(33-22(29)14-4-2-1-3-5-14)15(10-16)12-25-26-21(28)13-32-20-9-7-17(24)11-18(20)27(30)31/h1-12H,13H2,(H,26,28) |
| InChIK | SYCCZBGMRWHTLP-UHFFFAOYSA-N |
| TotalMolweight | 532.733 |
| Molweight | 532.733 |
| MonoisotopicMass | 530.983275 |
| CLogP | 4.6166 |
| CLogS | -7.001 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 355.98 |
| Relative PSA | 0.27943 |
| PolarSurfaceArea | 122.81 |
| Druglikeness | -2.8167 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[[2-(4-chloro-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate | 2 - [4-bromo-2-[(Z)-[[2-(4-chloro-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
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