CID 163189054
PubChem CID: 163189054
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H17Br2ClO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NPYXITOJUNTZLO-JSPQHUIRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.384 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.83 |
| Compound Name | CID 163189054 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 439.921 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.923 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 440.55 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7627657999999995 |
| Inchi | InChI=1S/C15H17Br2ClO3/c1-7(19)13(18)9-6-10(9)14-12(17)15-11(21-14)5-8(20-15)3-2-4-16/h3-4,7-11,13,15,19H,5-6H2,1H3/t2?,7-,8-,9-,10+,11-,13-,15+/m0/s1 |
| Smiles | C[C@@H]([C@@H]([C@H]1C[C@H]1C2=C([C@H]3[C@@H](O2)C[C@@H](O3)C=C=CBr)Br)Cl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients