Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A76XI0HL37
EPA CompTox DTXSID0023030

Structure

InChI Key VMZUTJCNQWMAGF-UHFFFAOYSA-N
Smiles CCc1cc2c(s1)-n3c(nnc3CN=C2c4ccccc4Cl)C
InChI
InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15ClN4S
Molecular Weight 342.07
AlogP 4.2
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 43.07
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 40054-69-1
NORMAN SUSDAT
FDA SRS A76XI0HL37
PubChem 3307
ChemSpider 3191.0