Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TTY4UF2DHT
EPA CompTox DTXSID1071612

Structure

InChI Key PCFUCAPVUDEZAR-UHFFFAOYSA-N
Smiles Cc1c(C)c2cccnc2c(N)c1
InChI
InChI=1S/C11H12N2/c1-7-6-10(12)11-9(8(7)2)4-3-5-13-11/h3-6H,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2
Molecular Weight 172.1
AlogP 2.43
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 38.91
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68527-69-5
NORMAN SUSDAT
FDA SRS TTY4UF2DHT
PubChem 110465
ChemSpider 95521.0