CID 45112297
PubChem CID: 45112297
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C11H8O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FRTIRZDYHKNXHV-PHUNFMHTSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -2.671 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.425 |
| Compound Name | CID 45112297 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4526345999999994 |
| Inchi | InChI=1S/C11H8O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h1,5,7,10H,8-9H2/t6?,10-/m1/s1 |
| Smiles | C#CC#CC=C=C[C@@H]1CCC(=O)O1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Knoxia Valerianoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Source_db:cmaup_ingredients