N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-5-nitrobenzamide
Formula:C15H10N3O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-5-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-5-nitrobenzamide |
| MolecularFormula | C15H10N3O6Br |
| Smiles | [O-][N+](c(cc1)cc(C(N/N=C\c(cc2OCOc2c2)c2Br)=O)c1O)=O |
| InChI | InChI=1S/C15H10BrN3O6/c16-11-5-14-13(24-7-25-14)3-8(11)6-17-18-15(21)10-4-9(19(22)23)1-2-12(10)20/h1-6,20H,7H2,(H,18,21) |
| InChIK | BYGOHJDIQCQHAZ-UHFFFAOYSA-N |
| TotalMolweight | 408.163 |
| Molweight | 408.163 |
| MonoisotopicMass | 406.975298 |
| CLogP | 2.7709 |
| CLogS | -5.43 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 255.9 |
| Relative PSA | 0.38894 |
| PolarSurfaceArea | 125.97 |
| Druglikeness | -2.7209 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-5-nitrobenzamide | 2 - N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-5-nitrobenzamide
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