2-[6-(1,3-Benzodioxol-5-yl)hexyl]-1-methylquinolin-4-one
PubChem CID: 11824628
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| Compound Synonyms | CHEMBL2270127 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1-methylquinolin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C23H25NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTOLOAOKRJSWIN-UHFFFAOYSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -6.499 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.683 |
| Compound Name | 2-[6-(1,3-Benzodioxol-5-yl)hexyl]-1-methylquinolin-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 363.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 363.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.391751918518519 |
| Inchi | InChI=1S/C23H25NO3/c1-24-18(15-21(25)19-10-6-7-11-20(19)24)9-5-3-2-4-8-17-12-13-22-23(14-17)27-16-26-22/h6-7,10-15H,2-5,8-9,16H2,1H3 |
| Smiles | CN1C2=CC=CC=C2C(=O)C=C1CCCCCCC3=CC4=C(C=C3)OCO4 |
| 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;npass_chem_all