CID 163023497
PubChem CID: 163023497
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C17H23Br3O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYRQGGOPSMOHIG-OSLSYOADSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.579 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.64 |
| Compound Name | CID 163023497 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 529.913 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.915 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 531.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.306789800000001 |
| Inchi | InChI=1S/C17H23Br3O4/c1-3-14-12(19)8-13(20)15(22-10(2)21)9-17-16(24-14)7-11(23-17)5-4-6-18/h5-6,11-17H,3,7-9H2,1-2H3/t4?,11-,12+,13+,14-,15-,16-,17-/m1/s1 |
| Smiles | CC[C@@H]1[C@H](C[C@@H]([C@@H](C[C@@H]2[C@H](O1)C[C@H](O2)C=C=CBr)OC(=O)C)Br)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Rotundata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Malus Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients