CID 21632526
PubChem CID: 21632526
Connections displayed (default: 10).
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| Topological Polar Surface Area | 27.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H19Br2ClO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NDEGXLOZTNFBJT-XTGOFRAJSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.675 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.694 |
| Compound Name | CID 21632526 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 441.937 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 439.939 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.57 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.521365 |
| Inchi | InChI=1S/C15H19Br2ClO3/c1-9-14(18)12-4-5-15(20-12)8-11(17)13(21-15)7-10(19-9)3-2-6-16/h3,6,9-14H,4-5,7-8H2,1H3/t2?,9-,10+,11+,12+,13-,14-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]2CC[C@@]3(O2)C[C@H]([C@@H](O3)C[C@H](O1)C=C=CBr)Br)Cl |
| Nring | 3.0 |
| 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