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

Structure

InChI Key HLGNZINTQLBFME-UHFFFAOYSA-O
Smiles CCN1C(=CC=Cc2oc3cc(C)c(C)cc3[n+]2CC)N(CC(=O)[N-][S](C)(=O)=O)c4cc(Cl)c(Cl)cc14
InChI
InChI=1S/C26H28Cl2N4O4S/c1-6-30-20-13-18(27)19(28)14-21(20)32(15-24(33)29-37(5,34)35)25(30)9-8-10-26-31(7-2)22-11-16(3)17(4)12-23(22)36-26/h8-14H,6-7,15H2,1-5H3/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29Cl2N4O4S1
Molecular Weight 563.13
AlogP 5.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 88.01
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 68072-54-8
NORMAN SUSDAT