CID 102147475
PubChem CID: 102147475
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H21Br3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMIYKLOJFDAYFZ-RJRVJIJGSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.553 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.441 |
| Compound Name | CID 102147475 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 543.892 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 541.894 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 545.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6719844 |
| Inchi | InChI=1S/C17H21Br3O5/c1-10-16(20)14(24-11(2)21)9-15(19)17(22)6-5-13(25-17)8-12(23-10)4-3-7-18/h4-7,10,12-16,22H,8-9H2,1-2H3/t3?,10-,12+,13+,14+,15-,16+,17-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H](C[C@@H]([C@@]2(C=C[C@@H](O2)C[C@H](O1)C=C=CBr)O)Br)OC(=O)C)Br |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients