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

Structure

InChI Key JZKYSWRJGPWVDK-UHFFFAOYSA-N
Smiles O=C(O)CS(=O)(=O)N=CC1=CC=CC=2C=CC=CC12
InChI
InChI=1/C13H11NO4S/c15-13(16)9-19(17,18)14-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11NO4S
Molecular Weight 277.04
AlogP 1.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 83.8
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 28965-79-9
NORMAN SUSDAT
PubChem 120105