6-(Hydroxymethyl)-4-oxopyran-3-olate
PubChem CID: 25202640
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(hydroxymethyl)-4-oxopyran-3-olate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C6H5O4- |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEJNERDRQOWKJM-UHFFFAOYSA-M |
| Fcsp3 | 0.1666666666666666 |
| Logs | -0.099 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.069 |
| Compound Name | 6-(Hydroxymethyl)-4-oxopyran-3-olate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 141.019 |
| Formal Charge | -1.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 141.019 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 141.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.0176676000000004 |
| Inchi | InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2/p-1 |
| Smiles | C1=C(OC=C(C1=O)[O-])CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Tokoro (Plant) Rel Props:Source_db:cmaup_ingredients