CID 162998526
PubChem CID: 162998526
Connections displayed (default: 10).
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C15H20Br2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFUYDSOHVJVQNB-HLGYDTPJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 3.0 |
| Compound Name | CID 162998526 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 391.981 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 389.983 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 392.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.442012199999999 |
| Inchi | InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/t5?,11-,12+,13+,14-,15-/m1/s1 |
| Smiles | CC[C@@H]([C@@H]1CC=CC[C@@H]2[C@H](O1)C[C@H](O2)C=C=CBr)Br |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients