Orixinone
PubChem CID: 5320309
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| Compound Synonyms | Orixinone, 1-(6,8-dimethoxy-[1,3]dioxolo[4,5-h]quinolin-7-yl)-3-methylbutan-2-one, 1-(6,8-dimethoxy-(1,3)dioxolo(4,5-h)quinolin-7-yl)-3-methylbutan-2-one, CHEMBL519190, 39027-00-4 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | JNSVENVWIBKRQR-UHFFFAOYSA-N |
| Fcsp3 | 0.4117647058823529 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | Orixinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.126 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 317.34 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(6,8-dimethoxy-[1,3]dioxolo[4,5-h]quinolin-7-yl)-3-methylbutan-2-one |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.651453330434783 |
| Inchi | InChI=1S/C17H19NO5/c1-9(2)12(19)7-11-15(20-3)10-5-6-13-16(23-8-22-13)14(10)18-17(11)21-4/h5-6,9H,7-8H2,1-4H3 |
| Smiles | CC(C)C(=O)CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC |
| Xlogp | 2.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H19NO5 |
- 1. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients