Kealiinine B
PubChem CID: 23248790
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| Compound Synonyms | Kealiinine B, 6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazol-2-amine, 6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo(f)benzimidazol-2-amine, CHEMBL2441625, 700813-16-7 |
|---|---|
| Topological Polar Surface Area | 71.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazol-2-amine |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H21N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADAJQGCVARDFOO-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.933 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.305 |
| Compound Name | Kealiinine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 363.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 363.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.518826140740741 |
| Inchi | InChI=1S/C21H21N3O3/c1-24-16-9-13-10-17(26-3)18(27-4)11-15(13)19(20(16)23-21(24)22)12-5-7-14(25-2)8-6-12/h5-11H,1-4H3,(H2,22,23) |
| Smiles | CN1C2=C(C(=C3C=C(C(=CC3=C2)OC)OC)C4=CC=C(C=C4)OC)N=C1N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all