N-(2-hydroxyethyl)-1-[1-(2-hydroxyethyl)-5-nitroimidazol-2-yl]methanimine oxide
Formula:C8H12N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(2-hydroxyethyl)-1-[1-(2-hydroxyethyl)-5-nitroimidazol-2-yl]methanimine oxide is a drug-like molecule.
| MolName | N-(2-hydroxyethyl)-1-[1-(2-hydroxyethyl)-5-nitroimidazol-2-yl]methanimine oxide |
| MolecularFormula | C8H12N4O5 |
| Smiles | [O-]/[N+](/CCO)=C\c(n1CCO)ncc1[N+]([O-])=O |
| InChI | InChI=1S/C8H12N4O5/c13-3-1-10(15)6-7-9-5-8(12(16)17)11(7)2-4-14/h5-6,13-14H,1-4H2 |
| InChIK | QEUCILJFKDZKEO-UHFFFAOYSA-N |
| TotalMolweight | 244.206 |
| Molweight | 244.206 |
| MonoisotopicMass | 244.080771 |
| CLogP | -2.2619 |
| CLogS | 2.185 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 183.26 |
| Relative PSA | 0.50115 |
| PolarSurfaceArea | 132.85 |
| Druglikeness | -0.68292 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; nitrone |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 8 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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