Acetaminophen glucuronide sodium salt

C₁₄H₁₆NNaO₈CAS 120595-80-4349.27 g/mol

Open in Covalent MOL file

Acetal Alcohol Amide Carboxylic acid Ether

Properties

Molecular formula: C₁₄H₁₆NNaO₈
Molar mass: 349.27 g/mol
Exact mass: 349.0774 Da
logP: -5.41Crippen estimate
Polar surface area: 148.4 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 4
Stereocentres: S, R, S, S, Sin SMILES atom order

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

120595-80-4

SMILES

CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O.[Na+]

InChIKey

OINXIJJEOMGKPB-CYRSAHDMSA-M

InChI

InChI=1S/C14H17NO8.Na/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21;/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21);/q;+1/p-1/t9-,10-,11+,12-,14+;/m0./s1

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Work with Acetaminophen glucuronide sodium salt

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

Similar compounds

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

Elsewhere

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