CID 21632527
PubChem CID: 21632527
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H20Br3ClO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNVXEWZNEKYTMJ-BHIJAYKMSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.432 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.846 |
| Compound Name | CID 21632527 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 521.863 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 519.865 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 523.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1805194000000006 |
| Inchi | InChI=1S/C15H20Br3ClO3/c1-8-15(19)14-7-11(18)13(22-14)6-10(17)12(20)5-9(21-8)3-2-4-16/h3-4,8-15,20H,5-7H2,1H3/t2?,8-,9+,10+,11-,12-,13-,14+,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]2C[C@@H]([C@@H](O2)C[C@H]([C@H](C[C@H](O1)C=C=CBr)O)Br)Br)Cl |
| Nring | 2.0 |
| 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