6-[(6,7-Dihydroxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2,3-dimethoxybenzoic acid
PubChem CID: 5318976
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| Topological Polar Surface Area | 99.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(6,7-dihydroxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2,3-dimethoxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H22NO6+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | VCQWHPXSYOWHRM-UHFFFAOYSA-O |
| Fcsp3 | 0.3 |
| Logs | -3.271 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.984 |
| Compound Name | 6-[(6,7-Dihydroxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2,3-dimethoxybenzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.145 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 372.145 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.123656244444445 |
| Inchi | InChI=1S/C20H21NO6/c1-21-7-6-11-9-15(22)16(23)10-13(11)14(21)8-12-4-5-17(26-2)19(27-3)18(12)20(24)25/h4-5,9-10H,6-8H2,1-3H3,(H2,23,24,25)/p+1 |
| Smiles | C[N+]1=C(C2=CC(=C(C=C2CC1)O)O)CC3=C(C(=C(C=C3)OC)OC)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Source_db:cmaup_ingredients