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

Structure

InChI Key CUIFFOMNMAXKCL-UHFFFAOYSA-N
Smiles O=C(OC)CCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C(=C1)NC(=O)CC)CCC(=O)OC
InChI
InChI=1/C23H26ClN5O7/c1-4-21(30)25-20-14-15(28(11-9-22(31)35-2)12-10-23(32)36-3)5-8-19(20)27-26-18-7-6-16(29(33)34)13-17(18)24/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H27ClN5O7
Molecular Weight 519.15
AlogP 5.59
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 156.29
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 97890-01-2
NORMAN SUSDAT
PubChem 113457