1-Methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium
PubChem CID: 71763892
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3344050 |
|---|---|
| Topological Polar Surface Area | 18.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C13H17N2O+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSHCZILBYOPDBD-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.606 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.682 |
| Compound Name | 1-Methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 217.134 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 217.134 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 217.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4085604 |
| Inchi | InChI=1S/C13H17N2O/c1-10-7-12-11(13(8-10)16-2)9-14-5-3-4-6-15(12)14/h7-9H,3-6H2,1-2H3/q+1 |
| Smiles | CC1=CC2=C(C=[N+]3N2CCCC3)C(=C1)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all