(E)-N-(azepan-1-yl)-2-bromo-1-(4-nitrophenyl)ethanimine
Formula:C14H18N3O2Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-N-(azepan-1-yl)-2-bromo-1-(4-nitrophenyl)ethanimine is a drug-like molecule.
| MolName | (E)-N-(azepan-1-yl)-2-bromo-1-(4-nitrophenyl)ethanimine |
| MolecularFormula | C14H18N3O2Br |
| Smiles | [O-][N+](c(cc1)ccc1/C(/CBr)=N\N1CCCCCC1)=O |
| InChI | InChI=1S/C14H18BrN3O2/c15-11-14(16-17-9-3-1-2-4-10-17)12-5-7-13(8-6-12)18(19)20/h5-8H,1-4,9-11H2 |
| InChIK | YAGSSEDIGLAZGT-UHFFFAOYSA-N |
| TotalMolweight | 340.22 |
| Molweight | 340.22 |
| MonoisotopicMass | 339.058238 |
| CLogP | 2.3741 |
| CLogS | -4.353 |
| H Acceptors | 5 |
| TotalSurfaceArea | 231.65 |
| Relative PSA | 0.19633 |
| PolarSurfaceArea | 61.42 |
| Druglikeness | -11.709 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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