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

Structure

InChI Key OFGPRXSOMRKYQS-UHFFFAOYSA-N
Smiles Nc1ccc(cc1C)C(=O)Nc2ccc(cc2)N4/N=C(/C)C(N=Nc3cc(cc(Cl)c3O)S(O)(=O)=O)C4=O
InChI
InChI=1/C24H21ClN6O6S/c1-12-9-14(3-8-19(12)26)23(33)27-15-4-6-16(7-5-15)31-24(34)21(13(2)30-31)29-28-20-11-17(38(35,36)37)10-18(25)22(20)32/h3-11,21,32H,26H2,1-2H3,(H,27,33)(H,35,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21ClN6O6S
Molecular Weight 556.09
AlogP 4.69
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 190.6
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 85895-96-1
NORMAN SUSDAT