2-METHYL-3-(3-SULFOPROPYL)BENZOXAZOLIUM SALT

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

Structure

InChI Key VGMUYGXTYXTNNL-UHFFFAOYSA-O
Smiles Cc1oc2ccccc2[n+]1CCC[S]([O-])(=O)=O
InChI
InChI=1S/C11H13NO4S/c1-9-12(7-4-8-17(13,14)15)10-5-2-3-6-11(10)16-9/h2-3,5-6H,4,7-8H2,1H3/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N1O4S1
Molecular Weight 256.06
AlogP -0.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 72.94
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 54443-97-9
NORMAN SUSDAT
CONTENTS