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

Structure

InChI Key LERADLVSVWXSST-UHFFFAOYSA-N
Smiles N#CC1=CC(=CC(Br)=C1N=NC2=CC=C(C=C2C)N(CC)CC)[N+](=O)[O-]
InChI
InChI=1/C18H18BrN5O2/c1-4-23(5-2)14-6-7-17(12(3)8-14)21-22-18-13(11-20)9-15(24(25)26)10-16(18)19/h6-10H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19BrN5O2
Molecular Weight 415.06
AlogP 5.8
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 94.89
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 93805-39-1
NORMAN SUSDAT
PubChem 3022487