(Z)-1-[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
Formula:C13H7N5O3Br2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(Z)-1-[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is a drug-like molecule.
| MolName | (Z)-1-[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine |
| MolecularFormula | C13H7N5O3Br2 |
| Smiles | [O-][N+](c1cc(Br)c(-c2ccc(/C=N\n3cnnc3)o2)c(Br)c1)=O |
| InChI | InChI=1S/C13H7Br2N5O3/c14-10-3-8(20(21)22)4-11(15)13(10)12-2-1-9(23-12)5-18-19-6-16-17-7-19/h1-7H |
| InChIK | YSQYKWGFEWSGEL-UHFFFAOYSA-N |
| TotalMolweight | 441.039 |
| Molweight | 441.039 |
| MonoisotopicMass | 438.891562 |
| CLogP | 2.696 |
| CLogS | -7.898 |
| H Acceptors | 8 |
| TotalSurfaceArea | 254.88 |
| Relative PSA | 0.3329 |
| PolarSurfaceArea | 102.03 |
| Druglikeness | -0.88631 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-1-[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine | 2 - (Z)-1-[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
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