(1S)-norjuziphine
PubChem CID: 54580922
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| Compound Synonyms | (1S)-norjuziphine, CHEMBL1258174 |
|---|---|
| Topological Polar Surface Area | 99.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C19H20F3NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IREBRSODQMCCEA-UQKRIMTDSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -1.82 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.085 |
| Compound Name | (1S)-norjuziphine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.129 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.129 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 399.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.125205857142858 |
| Inchi | InChI=1S/C17H19NO3.C2HF3O2/c1-21-15-7-4-12-8-9-18-14(16(12)17(15)20)10-11-2-5-13(19)6-3-11, 3-2(4,5)1(6)7/h2-7,14,18-20H,8-10H2,1H3, (H,6,7)/t14-, /m0./s1 |
| Smiles | COC1=C(C2=C(CCN[C@H]2CC3=CC=C(C=C3)O)C=C1)O.C(=O)(C(F)(F)F)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neolitsea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients