2-Hydroxy-3-methoxy-6-[(6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)methyl]benzoic acid
PubChem CID: 5318973
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| Topological Polar Surface Area | 88.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3-methoxy-6-[(6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)methyl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H20NO6+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXLFERPVSBEKKI-UHFFFAOYSA-O |
| Fcsp3 | 0.3 |
| Logs | 0.232 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.97 |
| Compound Name | 2-Hydroxy-3-methoxy-6-[(6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)methyl]benzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.129 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 370.129 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.55120148888889 |
| Inchi | InChI=1S/C20H19NO6/c1-21-6-5-11-8-16-17(27-10-26-16)9-13(11)14(21)7-12-3-4-15(25-2)19(22)18(12)20(23)24/h3-4,8-9H,5-7,10H2,1-2H3,(H-,22,23,24)/p+1 |
| Smiles | C[N+]1=C(C2=CC3=C(C=C2CC1)OCO3)CC4=C(C(=C(C=C4)OC)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Source_db:cmaup_ingredients