2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline
PubChem CID: 3488097
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| Topological Polar Surface Area | 21.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C18H23NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWXCNFQLKQCXQP-UHFFFAOYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.073 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.682 |
| Compound Name | 2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 285.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2512279714285715 |
| Inchi | InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3 |
| Smiles | COC1CC23C(CCN2CCC4=C3C=C(C=C4)OC)C=C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients