5-bromo-N-[(E)-(4-nitrophenyl)methylideneamino]pyridine-3-carboxamide
Formula:C13H9N4O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-bromo-N-[(E)-(4-nitrophenyl)methylideneamino]pyridine-3-carboxamide is a drug-like molecule.
| MolName | 5-bromo-N-[(E)-(4-nitrophenyl)methylideneamino]pyridine-3-carboxamide |
| MolecularFormula | C13H9N4O3Br |
| Smiles | [O-][N+](c1ccc(/C=N/NC(c2cc(Br)cnc2)=O)cc1)=O |
| InChI | InChI=1S/C13H9BrN4O3/c14-11-5-10(7-15-8-11)13(19)17-16-6-9-1-3-12(4-2-9)18(20)21/h1-8H,(H,17,19) |
| InChIK | XZZHSAYTAJWXIU-UHFFFAOYSA-N |
| TotalMolweight | 349.143 |
| Molweight | 349.143 |
| MonoisotopicMass | 347.985802 |
| CLogP | 2.0043 |
| CLogS | -4.22 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 228.05 |
| Relative PSA | 0.3394 |
| PolarSurfaceArea | 100.17 |
| Druglikeness | -2.543 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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