Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10172429

Structure

InChI Key YRPIUJAIESGWRN-UHFFFAOYSA-N
Smiles C1=CC(=C(C2=C1[NH]C3=C2C=CC=C3)C)C
InChI
InChI=1S/C14H13N/c1-9-7-8-13-14(10(9)2)11-5-3-4-6-12(11)15-13/h3-8,15H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13N1
Molecular Weight 195.1
AlogP 3.94
Hydrogen Bond Donor 1.0
Polar Surface Area 15.79
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 18992-72-8
NORMAN SUSDAT
PubChem 177038
ChemSpider 154175.0