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

Structure

InChI Key YTPDCGOWYZCEPJ-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCC1=NNC2C(Cl)C(=NN12)C(C)(C)C
InChI
InChI=1S/C21H39ClN4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-24-20-18(22)19(21(2,3)4)25-26(17)20/h18,20,24H,5-16H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H39Cl1N4
Molecular Weight 382.29
AlogP 6.26
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 39.99
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 159038-16-1
NORMAN SUSDAT
PubChem 57495051
ChemSpider 57513752.0