Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071917

Structure

InChI Key JGJYBIMETXRNKX-UHFFFAOYSA-N
Smiles CC(C)CCCCCc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1
InChI
InChI=1S/C20H25NO3/c1-16(2)6-4-3-5-7-17-8-12-19(13-9-17)24-20-14-10-18(11-15-20)21(22)23/h8-16H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25N1O3
Molecular Weight 327.18
AlogP 6.15
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 52.37
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 68958-53-2
NORMAN SUSDAT
PubChem 111926
ChemSpider 98531.0