CALCIUM 5-ETHOXY-2-[(2-HYDROXY-1-NAPHTHYL)AZO]BENZENESULPHONATE

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

Structure

InChI Key ALLWFKRZIBOODB-UHFFFAOYSA-L
Smiles [Ca+2].O=S(=O)([O-])C1=CC(OCC)=CC=C1N=NC2=C(O)C=CC=3C=CC=CC32.O=S(=O)([O-])C1=CC(OCC)=CC=C1N=NC2=C(O)C=CC=3C=CC=CC32
InChI
InChI=1/2C18H16N2O5S.Ca/c2*1-2-25-13-8-9-15(17(11-13)26(22,23)24)19-20-18-14-6-4-3-5-12(14)7-10-16(18)21;/h2*3-11,21H,2H2,1H3,(H,22,23,24);/q;;+2/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N2O5S
Molecular Weight 782.1
AlogP 7.86
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 222.76
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 97659-34-2
NORMAN SUSDAT
PubChem 135570943
CONTENTS