4-Methoxy-1-oxidopyridin-1-ium-3-carbonitrile
PubChem CID: 45079694
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 58.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 175.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C7H6N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDAACFCNBDEIOQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -0.45 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.493 |
| Compound Name | 4-Methoxy-1-oxidopyridin-1-ium-3-carbonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.043 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 150.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8249857636363636 |
| Inchi | InChI=1S/C7H6N2O2/c1-11-7-2-3-9(10)5-6(7)4-8/h2-3,5H,1H3 |
| Smiles | COC1=C(C=[N+](C=C1)[O-])C#N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients