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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 81R3X99M15

Structure

InChI Key ZFAHNWWNDFHPOH-UHFFFAOYSA-N
Smiles C=CCSCC(C(=O)O)N;NC(CSCC=C)C(O)=O
InChI
InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N1O2S1
Molecular Weight 161.05
AlogP 0.32
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 63.32
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 21593-77-1
NORMAN SUSDAT
FDA SRS 81R3X99M15
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