1-[(6aS)-1-hydroxy-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]butan-1-one
PubChem CID: 52937790
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(6aS)-1-hydroxy-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]butan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WAUASOMBVUHOLC-INIZCTEOSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.822 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.258 |
| Compound Name | 1-[(6aS)-1-hydroxy-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]butan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 337.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1588978 |
| Inchi | InChI=1S/C21H23NO3/c1-3-6-18(23)22-10-9-14-12-17(25-2)21(24)20-15-8-5-4-7-13(15)11-16(22)19(14)20/h4-5,7-8,12,16,24H,3,6,9-11H2,1-2H3/t16-/m0/s1 |
| Smiles | CCCC(=O)N1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Fatua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helichrysum Fulvum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Piper Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients