1-[(6aS)-1-hydroxy-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]ethanone
PubChem CID: 52937890
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| 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]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CLLSFQOPDHRHKZ-HNNXBMFYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.321 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.641 |
| Compound Name | 1-[(6aS)-1-hydroxy-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 309.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6249499565217396 |
| Inchi | InChI=1S/C19H19NO3/c1-11(21)20-8-7-13-10-16(23-2)19(22)18-14-6-4-3-5-12(14)9-15(20)17(13)18/h3-6,10,15,22H,7-9H2,1-2H3/t15-/m0/s1 |
| Smiles | CC(=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