[4-nitro-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
Formula:C20H13N4O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-nitro-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is a drug-like molecule.
| MolName | [4-nitro-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate |
| MolecularFormula | C20H13N4O5Br |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(c2cnccc2)=O)c1OC(c1cccc(Br)c1)=O)=O |
| InChI | InChI=1S/C20H13BrN4O5/c21-16-5-1-3-13(9-16)20(27)30-18-7-6-17(25(28)29)10-15(18)12-23-24-19(26)14-4-2-8-22-11-14/h1-12H,(H,24,26) |
| InChIK | YYGGLIVEMVOYOX-UHFFFAOYSA-N |
| TotalMolweight | 469.25 |
| Molweight | 469.25 |
| MonoisotopicMass | 468.006932 |
| CLogP | 3.4348 |
| CLogS | -5.69 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 315.56 |
| Relative PSA | 0.31829 |
| 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 | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-nitro-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate | 2 - [4-nitro-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
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