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

Structure

InChI Key MYKUKUCHPMASKF-SECBINFHSA-N
Smiles C1CN[C@H](C1)c2cccnc2
InChI
InChI=1/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N2
Molecular Weight 148.1
AlogP 1.51
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 24.92
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 7076-23-5
NORMAN SUSDAT