(±)-A,2-DIAMINO-?-OXOBENZENEBUTYRIC ACID, SULPHATE

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

Structure

InChI Key YGOAHLBKRWPSQU-UHFFFAOYSA-N
Smiles NC(CC(=O)c1ccccc1N)C(=O)OO[S]([O-])(=O)=O
InChI
InChI=1S/C10H12N2O7S/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)18-19-20(15,16)17/h1-4,8H,5,11-12H2,(H,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12N2O7S1
Molecular Weight 304.04
AlogP -0.55
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 159.01
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 66866-42-0
NORMAN SUSDAT
CONTENTS