chempirical

Chelidonic acid monohydrate

C7H6O7CAS 6003-94-7202.12 g/mol

Open in Covalent MOL file
OOOOHOHOH2O
Carboxylic acid

Properties

Molecular formula
C7H6O7
Molar mass
202.12 g/mol
Exact mass
202.0114 Da
logP
-0.79Crippen estimate
Polar surface area
136.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
6003-94-7
SMILES
C1=C(OC(=CC1=O)C(=O)O)C(=O)O.O
InChIKey
KJZJAKSEIQOKAK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4O6.H2O/c8-3-1-4(6(9)10)13-5(2-3)7(11)12;/h1-2H,(H,9,10)(H,11,12);1H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Chelidonic acid monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Chelidonic acid99-32-1Anhydrous

Similar compounds

2,5-Furandicarboxylic acid3238-40-254 % similar Chelidamic acid138-60-347 % similar 4,5-Dibromofuran-2-carboxylic acid2434-03-946 % similar 4,5-Dimethylfuran-2-carboxylic acid89639-83-846 % similar 2-Benzofurancarboxylic acid496-41-344 % similar 4-Oxo-4H-1-benzopyran-2-carboxylic acid4940-39-044 % similar 5-Methoxybenzofuran-2-carboxylic acid10242-08-741 % similar 6-Bromochromone-2-carboxylic acid51484-06-140 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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