5-bromo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-3-carboxamide
Formula:C14H9N4O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-bromo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-3-carboxamide is a drug-like molecule.
| MolName | 5-bromo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-3-carboxamide |
| MolecularFormula | C14H9N4O5Br |
| Smiles | [O-][N+](c1c(/C=N/NC(c2cc(Br)cnc2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C14H9BrN4O5/c15-10-1-9(4-16-6-10)14(20)18-17-5-8-2-12-13(24-7-23-12)3-11(8)19(21)22/h1-6H,7H2,(H,18,20) |
| InChIK | UBYIGRNUICDXQO-UHFFFAOYSA-N |
| TotalMolweight | 393.152 |
| Molweight | 393.152 |
| MonoisotopicMass | 391.975632 |
| CLogP | 2.1157 |
| CLogS | -4.931 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 248.31 |
| Relative PSA | 0.39225 |
| PolarSurfaceArea | 118.63 |
| Druglikeness | -2.7115 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-bromo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-3-carboxamide | 2 - 5-bromo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-3-carboxamide
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