N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
Formula:C13H9N4O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine is a drug-like molecule.
| MolName | N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine |
| MolecularFormula | C13H9N4O4Br |
| Smiles | [O-][N+](c(cc1)cnc1N/N=C\c(cc1OCOc1c1)c1Br)=O |
| InChI | InChI=1S/C13H9BrN4O4/c14-10-4-12-11(21-7-22-12)3-8(10)5-16-17-13-2-1-9(6-15-13)18(19)20/h1-6H,7H2,(H,15,17) |
| InChIK | DQEHNQOUZVAXLD-UHFFFAOYSA-N |
| TotalMolweight | 365.142 |
| Molweight | 365.142 |
| MonoisotopicMass | 363.980717 |
| CLogP | 4.1064 |
| CLogS | -4.884 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 230.56 |
| Relative PSA | 0.36589 |
| PolarSurfaceArea | 101.56 |
| Druglikeness | -5.1325 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 - N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine | 2 - N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
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