Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10980485

Structure

InChI Key XZJNKMZDJMQHQE-UHFFFAOYSA-N
Smiles ON=C1C=C(C=2C=CN=CC2)CCC1
InChI
InChI=1/C11H12N2O/c14-13-11-3-1-2-10(8-11)9-4-6-12-7-5-9/h4-8,14H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2O
Molecular Weight 188.09
AlogP 2.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 45.48
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 63843-22-1
NORMAN SUSDAT
PubChem 3017458