CALDARET

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 9L3Y3IJ2HI

Structure
InChI Key DCDFLGVJWQIRGH-UHFFFAOYSA-N
Smile Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1
InChI
InChI=1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16N2O3S
Molecular Weight 256.33
AlogP 0.65
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 69.64
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL2106572
DrugBank DB06231
EPA CompTox DTXSID80158376
FDA SRS 9L3Y3IJ2HI
PubChem 6433076
SureChEMBL SCHEMBL1650574
ZINC ZINC000001551732
CONTENTS