(RS)-coclaurinium
PubChem CID: 44229189
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| Compound Synonyms | (RS)-coclaurinium, CHEBI:58481, Q27125820, 7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium |
|---|---|
| Topological Polar Surface Area | 66.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H20NO3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVVKXRQZSRUVPY-UHFFFAOYSA-O |
| Fcsp3 | 0.2941176470588235 |
| Logs | -2.22 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.492 |
| Compound Name | (RS)-coclaurinium |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.144 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 286.144 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.465633342857143 |
| Inchi | InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1 |
| Smiles | COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients