Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20973308

Structure

InChI Key JFDLNTWOJUPVTD-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=CC=CC1NC2CCNCC2
InChI
InChI=1/C11H15N3O2/c15-14(16)11-4-2-1-3-10(11)13-9-5-7-12-8-6-9/h1-4,9,12-13H,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16N3O2
Molecular Weight 221.12
AlogP 1.76
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 67.2
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 57718-44-2
NORMAN SUSDAT
PubChem 2724476