4,5,6-Trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,12(16),13-hexaen-8-one
PubChem CID: 11823074
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 48.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,6-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,12(16),13-hexaen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGIBVSAIZCYFGM-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.247 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.01 |
| Compound Name | 4,5,6-Trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,12(16),13-hexaen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 311.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.530124182608695 |
| Inchi | InChI=1S/C18H17NO4/c1-21-13-9-12-11-6-4-5-10-7-8-19(15(10)11)18(20)14(12)17(23-3)16(13)22-2/h4-6,9H,7-8H2,1-3H3 |
| Smiles | COC1=C(C(=C2C(=C1)C3=CC=CC4=C3N(C2=O)CC4)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Globularia Alypum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxillus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients