2,6-bis[(E)-2-(4-nitrophenyl)ethenyl]-1-oxidopyridin-1-ium
Formula:C21H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,6-bis[(E)-2-(4-nitrophenyl)ethenyl]-1-oxidopyridin-1-ium is a drug-like molecule.
| MolName | 2,6-bis[(E)-2-(4-nitrophenyl)ethenyl]-1-oxidopyridin-1-ium |
| MolecularFormula | C21H15N3O5 |
| Smiles | [O-][N+](c1ccc(/C=C/c2cccc(/C=C/c(cc3)ccc3[N+]([O-])=O)[n+]2[O-])cc1)=O |
| InChI | InChI=1S/C21H15N3O5/c25-22-18(10-4-16-6-12-20(13-7-16)23(26)27)2-1-3-19(22)11-5-17-8-14-21(15-9-17)24(28)29/h1-15H |
| InChIK | HNYXXTBJCXHCDR-UHFFFAOYSA-N |
| TotalMolweight | 389.366 |
| Molweight | 389.366 |
| MonoisotopicMass | 389.101172 |
| CLogP | 2.862 |
| CLogS | -8.445 |
| H Acceptors | 8 |
| TotalSurfaceArea | 295.17 |
| Relative PSA | 0.25443 |
| PolarSurfaceArea | 117.1 |
| Druglikeness | -6.9544 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 15 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - 2,6-bis[(E)-2-(4-nitrophenyl)ethenyl]-1-oxidopyridin-1-ium | 2 - 2,6-bis[(E)-2-(4-nitrophenyl)ethenyl]-1-oxidopyridin-1-ium
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