2-(1,3-benzodioxol-5-yl)-4-methoxy-1-methyl-4H-quinoline
PubChem CID: 5317841
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| Topological Polar Surface Area | 30.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-4-methoxy-1-methyl-4H-quinoline |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C18H17NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJXRDJDKEQLZBC-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.242 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.931 |
| Compound Name | 2-(1,3-benzodioxol-5-yl)-4-methoxy-1-methyl-4H-quinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 295.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.053231963636364 |
| Inchi | InChI=1S/C18H17NO3/c1-19-14-6-4-3-5-13(14)17(20-2)10-15(19)12-7-8-16-18(9-12)22-11-21-16/h3-10,17H,11H2,1-2H3 |
| Smiles | CN1C2=CC=CC=C2C(C=C1C3=CC4=C(C=C3)OCO4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients