[3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
Formula:C20H14N3O3Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
[3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is a drug-like molecule.
| MolName | [3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate |
| MolecularFormula | C20H14N3O3Br |
| Smiles | O=C(c1ccncc1)N/N=C\c1cccc(OC(c2cccc(Br)c2)=O)c1 |
| InChI | InChI=1S/C20H14BrN3O3/c21-17-5-2-4-16(12-17)20(26)27-18-6-1-3-14(11-18)13-23-24-19(25)15-7-9-22-10-8-15/h1-13H,(H,24,25) |
| InChIK | JDYPNLSNVMKDSV-UHFFFAOYSA-N |
| TotalMolweight | 424.253 |
| Molweight | 424.253 |
| MonoisotopicMass | 423.021853 |
| CLogP | 4.3564 |
| CLogS | -5.23 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 291.89 |
| Relative PSA | 0.23988 |
| PolarSurfaceArea | 80.65 |
| Druglikeness | 2.2076 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 - [3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate | 2 - [3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
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