Balsaminolate
PubChem CID: 70678709
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| Compound Synonyms | Balsaminolate, CHEBI:65464, Q27133906, sodium 2-hydroxide-3-(2-hydroxyethyl)napthalene-1,4-dione, sodium 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | sodium, 3-(2-hydroxyethyl)-1,4-dioxonaphthalen-2-olate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Is Pains | True |
| Molecular Formula | C12H9NaO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNKGFBSOJQBFRK-UHFFFAOYSA-M |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Balsaminolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.04 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 240.04 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 240.19 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C12H10O4.Na/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16, /h1-4,13,16H,5-6H2, /q, +1/p-1 |
| Smiles | C1=CC=C2C(=C1)C(=O)C(=C(C2=O)[O-])CCO.[Na+] |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all