2-FORMYL-1-(3-SULPHONATOPROPYL)PYRIDINIUM

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key XNYJHHBIOBNSOL-UHFFFAOYSA-N
Smiles O=CC=1C=CC=C[N+]1CCCS(=O)(=O)[O-]
InChI
InChI=1/C9H11NO4S/c11-8-9-4-1-2-5-10(9)6-3-7-15(12,13)14/h1-2,4-5,8H,3,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12NO4S
Molecular Weight 229.04
AlogP -0.28
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 78.15
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 93803-25-9
NORMAN SUSDAT
PubChem 16205795
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