[2-bromo-4-nitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
Formula:C20H12N4O5Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-bromo-4-nitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [2-bromo-4-nitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C20H12N4O5Br2 |
| Smiles | [O-][N+](c(cc1/C=N\NC(c2cnccc2)=O)cc(Br)c1OC(c(cc1)ccc1Br)=O)=O |
| InChI | InChI=1S/C20H12Br2N4O5/c21-15-5-3-12(4-6-15)20(28)31-18-14(8-16(26(29)30)9-17(18)22)11-24-25-19(27)13-2-1-7-23-10-13/h1-11H,(H,25,27) |
| InChIK | AUKSTHFHQNJEBK-UHFFFAOYSA-N |
| TotalMolweight | 548.146 |
| Molweight | 548.146 |
| MonoisotopicMass | 545.917443 |
| CLogP | 4.16 |
| CLogS | -6.524 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 334.19 |
| Relative PSA | 0.30055 |
| PolarSurfaceArea | 126.47 |
| Druglikeness | -2.8781 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-bromo-4-nitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate | 2 - [2-bromo-4-nitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
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