cyclohexyl-[1-[[4-(nitrosomethylidene)pyridin-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methanone
Formula:C20H24N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
cyclohexyl-[1-[[4-(nitrosomethylidene)pyridin-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methanone is a drug-like molecule.
| MolName | cyclohexyl-[1-[[4-(nitrosomethylidene)pyridin-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methanone |
| MolecularFormula | C20H24N3O3 |
| Smiles | O=C(C1CCCCC1)c1cc[n+](COCN(C=C2)C=CC2=CN=O)cc1 |
| InChI | InChI=1S/C20H24N3O3/c24-20(18-4-2-1-3-5-18)19-8-12-23(13-9-19)16-26-15-22-10-6-17(7-11-22)14-21-25/h6-14,18H,1-5,15-16H2/q+1 |
| InChIK | VXRRLXZJBTVRSZ-UHFFFAOYSA-N |
| TotalMolweight | 354.429 |
| Molweight | 354.429 |
| MonoisotopicMass | 354.181767 |
| CLogP | -2.3905 |
| CLogS | -3.984 |
| H Acceptors | 6 |
| TotalSurfaceArea | 285.94 |
| Relative PSA | 0.1885 |
| PolarSurfaceArea | 62.85 |
| Druglikeness | -4.0454 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | nitroso |
| Shape Index | 0.73077 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - cyclohexyl-[1-[[4-(nitrosomethylidene)pyridin-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methanone | 2 - cyclohexyl-[1-[[4-(nitrosomethylidene)pyridin-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methanone
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