CID 163065420
PubChem CID: 163065420
Connections displayed (default: 10).
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| Topological Polar Surface Area | 31.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H16Br2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOBIJRXDCBLKRN-QDFPWEBMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.94 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.82 |
| Compound Name | CID 163065420 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 403.945 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.947 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 404.09 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4263076000000003 |
| Inchi | InChI=1S/C15H16Br2O3/c1-7-13(18-7)9-6-10(9)14-12(17)15-11(20-14)5-8(19-15)3-2-4-16/h3-4,7-11,13,15H,5-6H2,1H3/t2?,7-,8+,9+,10+,11+,13+,15-/m1/s1 |
| Smiles | C[C@@H]1[C@H](O1)[C@H]2C[C@@H]2C3=C([C@H]4[C@@H](O3)C[C@@H](O4)C=C=CBr)Br |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients