Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40180799

Structure

InChI Key HVCRWARLEIATFU-UHFFFAOYSA-N
Smiles Nc1ccc(NC(=O)CCCCC(=O)Nc2ccc(N)cc2)cc1
InChI
InChI=1S/C18H22N4O2/c19-13-5-9-15(10-6-13)21-17(23)3-1-2-4-18(24)22-16-11-7-14(20)8-12-16/h5-12H,1-4,19-20H2,(H,21,23)(H,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22N4O2
Molecular Weight 326.17
AlogP 2.99
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 110.24
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 26179-35-1
NORMAN SUSDAT
PubChem 117752
ChemSpider 105230.0