6-Methoxy-8,9,10,11-tetrahydropentathiepino[6,7-f]isoquinolin-7-ol
PubChem CID: 11724649
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-8,9,10,11-tetrahydropentathiepino[6,7-f]isoquinolin-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C10H11NO2S5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWGYBDMWPGTABF-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.428 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.349 |
| Compound Name | 6-Methoxy-8,9,10,11-tetrahydropentathiepino[6,7-f]isoquinolin-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.939 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.939 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 337.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.650602266666667 |
| Inchi | InChI=1S/C10H11NO2S5/c1-13-8-7(12)6-4-11-3-2-5(6)9-10(8)15-17-18-16-14-9/h11-12H,2-4H2,1H3 |
| Smiles | COC1=C(C2=C(CCNC2)C3=C1SSSSS3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saccharum Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients