6-Methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol
PubChem CID: 52943408
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| Topological Polar Surface Area | 72.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275 |
| Iupac Name | 6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol, 2,2,2-trifluoroacetate |
| Prediction Hob | 1.0 |
| Molecular Formula | C13H14F3NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IHTJCZUOTYGPJX-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | 0.136 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.415 |
| Compound Name | 6-Methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol, 2,2,2-trifluoroacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 305.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.087 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 305.25 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.481490971428571 |
| Inchi | InChI=1S/C11H13NO2.C2HF3O2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12, 3-2(4,5)1(6)7/h5-7H,3-4H2,1-2H3, (H,6,7) |
| Smiles | C[N+]1=CC2=CC(=C(C=C2CC1)OC)O.C(=O)(C(F)(F)F)[O-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all