9-(3,4,5-trimethoxyphenyl)[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(6H)-one
PubChem CID: 231119
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| Compound Synonyms | 9-(3,4,5-trimethoxyphenyl)[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(6H)-one, NSC26704, CHEMBL108633, NSC-26704, STK695014, AKOS005606506, DIOXOLO QUINOLINE-7-CARBOXYLIC ACID DERIV |
|---|---|
| Topological Polar Surface Area | 85.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H17NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSXURVHRRDEBHM-UHFFFAOYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.926 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.306 |
| Compound Name | 9-(3,4,5-trimethoxyphenyl)[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(6H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 395.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 395.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3255512620689665 |
| Inchi | InChI=1S/C21H17NO7/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(29-9-28-14)7-12(11)22-13-8-27-21(23)19(13)18/h4-7H,8-9H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=C3C(=NC4=CC5=C(C=C42)OCO5)COC3=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients