9-Hydroxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one
PubChem CID: 14239494
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| Compound Synonyms | InChI=1/C13H17NO3/c15-10-5-8-6-12(16)17-13(8)7-9(10)14-4-2-1-3-11(13)14/h6,9-11,15H,1-5,7H |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C13H17NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHLFUILALUNTGR-UHFFFAOYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -6.806 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.879 |
| Compound Name | 9-Hydroxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 235.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 235.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 235.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4184545999999998 |
| Inchi | InChI=1S/C13H17NO3/c15-10-5-8-6-12(16)17-13(8)7-9(10)14-4-2-1-3-11(13)14/h6,9-11,15H,1-5,7H2 |
| Smiles | C1CCN2C(C1)C34CC2C(CC3=CC(=O)O4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients