2-hydroxy-3,10-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-11-one
PubChem CID: 101731565
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3,10-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C19H18NO4+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | JINZPDPFJUIUQY-UHFFFAOYSA-O |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.195 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.721 |
| Compound Name | 2-hydroxy-3,10-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 324.124 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2459072000000004 |
| Inchi | InChI=1S/C19H17NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h5-10,22H,3-4H2,1-2H3/p+1 |
| Smiles | COC1=CC2=C[NH+]3CCC4=CC(=C(C=C4C3=CC2=CC1=O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients