CID 102090450
PubChem CID: 102090450
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DKPXPVKRZLLOSM-CNFLGBHRSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.575 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.014 |
| Compound Name | CID 102090450 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.184256600000001 |
| Inchi | InChI=1S/C22H32O5/c1-15(23)26-20(5)17(24)13-16-18(2,3)7-6-8-19(16,4)22(20)10-9-21(27-22)11-12-25-14-21/h11-12,16H,6-10,13-14H2,1-5H3/t16-,19-,20-,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients