CID 14355392
PubChem CID: 14355392
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H21Br3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WFSXIOIRHBENDQ-XQAAWFLNSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.42 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.237 |
| Compound Name | CID 14355392 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 487.902 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 485.904 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 489.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7530604 |
| Inchi | InChI=1S/C15H21Br3O3/c1-2-10(17)13-7-11(18)12(19)8-15-14(21-13)6-9(20-15)4-3-5-16/h4-5,9-15,19H,2,6-8H2,1H3/t3?,9-,10+,11+,12-,13-,14-,15-/m1/s1 |
| Smiles | CC[C@@H]([C@H]1C[C@@H]([C@@H](C[C@@H]2[C@H](O1)C[C@H](O2)C=C=CBr)O)Br)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients