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

Structure

InChI Key SZDCMPPNMYJCAC-UHFFFAOYSA-N
Smiles CC(CO)n1ccnc1C
InChI
InChI=1S/C7H12N2O/c1-6(5-10)9-4-3-8-7(9)2/h3-4,6,10H,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12N2O1
Molecular Weight 140.09
AlogP 0.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 38.05
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 68132-82-1
NORMAN SUSDAT