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

Structure

InChI Key FWMDHAPEUZTMJJ-UHFFFAOYSA-N
Smiles O=C(OCC)C1=CC(Br)=C(N=NC2=CC=C(C=C2)N(CCO)CCO)C(=C1)[N+](=O)[O-]
InChI
InChI=1/C19H21BrN4O6/c1-2-30-19(27)13-11-16(20)18(17(12-13)24(28)29)22-21-14-3-5-15(6-4-14)23(7-9-25)8-10-26/h3-6,11-12,25-26H,2,7-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22BrN4O6
Molecular Weight 480.06
AlogP 3.74
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 137.86
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 82760-41-6
NORMAN SUSDAT
PubChem 150015