[4-bromo-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Formula:C20H13N3O3BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate |
| MolecularFormula | C20H13N3O3BrCl |
| Smiles | O=C(c1cnccc1)N/N=C\c(cc(cc1)Br)c1OC(c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C20H13BrClN3O3/c21-16-5-8-18(28-20(27)13-3-6-17(22)7-4-13)15(10-16)12-24-25-19(26)14-2-1-9-23-11-14/h1-12H,(H,25,26) |
| InChIK | BVAFQONGGHVCHS-UHFFFAOYSA-N |
| TotalMolweight | 458.698 |
| Molweight | 458.698 |
| MonoisotopicMass | 456.98288 |
| CLogP | 4.9624 |
| CLogS | -5.966 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 307.31 |
| Relative PSA | 0.22785 |
| PolarSurfaceArea | 80.65 |
| Druglikeness | 2.2516 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate | 2 - [4-bromo-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
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