sodium
PubChem CID: 24769970
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | sodium, (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C19H21NaO6S |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSQBBQFSAFOCML-KSMVGCCESA-M |
| Fcsp3 | 0.2631578947368421 |
| Rotatable Bond Count | 8.0 |
| Compound Name | sodium, (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.096 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 400.096 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C19H22O6S.Na/c20-16-9-4-14(5-10-16)6-13-18(26(23,24)25)2-1-3-19(22)15-7-11-17(21)12-8-15, /h1,3-5,7-12,18-22H,2,6,13H2,(H,23,24,25), /q, +1/p-1/b3-1+, |
| Smiles | C1=CC(=CC=C1CCC(C/C=C/C(C2=CC=C(C=C2)O)O)S(=O)(=O)[O-])O.[Na+] |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients