2-(Furan-2-ylmethyl)-3,4-dihydroisoquinolin-2-ium-6,7-diol
PubChem CID: 145988133
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| Compound Synonyms | CHEMBL4293600 |
|---|---|
| Topological Polar Surface Area | 56.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(furan-2-ylmethyl)-3,4-dihydroisoquinolin-2-ium-6,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C14H14NO3+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKOGIVRFLBWMBF-UHFFFAOYSA-O |
| Fcsp3 | 0.2142857142857142 |
| Logs | -0.913 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.643 |
| Compound Name | 2-(Furan-2-ylmethyl)-3,4-dihydroisoquinolin-2-ium-6,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.097 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 244.097 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0643295555555556 |
| Inchi | InChI=1S/C14H13NO3/c16-13-6-10-3-4-15(8-11(10)7-14(13)17)9-12-2-1-5-18-12/h1-2,5-8,17H,3-4,9H2/p+1 |
| Smiles | C1C[N+](=CC2=CC(=C(C=C21)O)O)CC3=CC=CO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients