10-Hydroxy-5,11-dimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
PubChem CID: 86022376
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| Topological Polar Surface Area | 68.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| 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 | 10-hydroxy-5,11-dimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C18H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKIZAXAMEQMBAF-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 10-Hydroxy-5,11-dimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 307.084 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 307.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 307.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2763736086956525 |
| Inchi | InChI=1S/C18H13NO4/c1-22-10-3-4-11-12(8-10)17(20)15-14-9(5-6-19-16(11)14)7-13(23-2)18(15)21/h3-8,21H,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients