CID 101049165
PubChem CID: 101049165
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H19Br3O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFVVCPZBJNEGLC-BXUQCXPXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.398 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.77 |
| Compound Name | CID 101049165 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 501.881 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 499.883 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 503.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.177955000000001 |
| Inchi | InChI=1S/C15H19Br3O4/c1-9-14(18)12(19)8-13(17)15(20)5-4-11(22-15)7-10(21-9)3-2-6-16/h3-6,9-14,19-20H,7-8H2,1H3/t2?,9-,10+,11+,12+,13-,14+,15-/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)O)Br |
| 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