9-(3-bromo-4,5-dimethoxyphenyl)-6,7,8-trimethoxy-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
PubChem CID: 127043613
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| Compound Synonyms | CHEMBL3808827, SCHEMBL20800115 |
|---|---|
| Topological Polar Surface Area | 84.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(3-bromo-4,5-dimethoxyphenyl)-6,7,8-trimethoxy-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H22BrNO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JTRBNKGQMPVQSK-UHFFFAOYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.657 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.596 |
| Compound Name | 9-(3-bromo-4,5-dimethoxyphenyl)-6,7,8-trimethoxy-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 491.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 491.058 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 492.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.981548012903227 |
| Inchi | InChI=1S/C22H22BrNO7/c1-26-14-7-10(6-11(23)19(14)28-3)16-17-12(24-13-9-31-22(25)18(13)16)8-15(27-2)20(29-4)21(17)30-5/h6-8,16,24H,9H2,1-5H3 |
| Smiles | COC1=C(C(=CC(=C1)C2C3=C(COC3=O)NC4=CC(=C(C(=C24)OC)OC)OC)Br)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients