5-[(6-Methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
PubChem CID: 5318975
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| Topological Polar Surface Area | 77.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)methyl]-1,3-benzodioxole-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H18NO6+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | FCKNGGXEBKSQGK-UHFFFAOYSA-O |
| Fcsp3 | 0.3 |
| Logs | -2.522 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.111 |
| Compound Name | 5-[(6-Methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)methyl]-1,3-benzodioxole-4-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.113 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 368.113 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.38420228888889 |
| Inchi | InChI=1S/C20H17NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(21)6-12-2-3-15-19(27-10-24-15)18(12)20(22)23/h2-3,7-8H,4-6,9-10H2,1H3/p+1 |
| Smiles | C[N+]1=C(C2=CC3=C(C=C2CC1)OCO3)CC4=C(C5=C(C=C4)OCO5)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Source_db:cmaup_ingredients