Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80602581

Structure

InChI Key TWKMYNQPIICYNV-UHFFFAOYSA-N
Smiles B(C1=C(N=CC=C1)C)(O)O
InChI
InChI=1S/C6H8BNO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4,9-10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8B1N1O2
Molecular Weight 137.06
AlogP -0.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 53.35
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 899436-71-6
NORMAN SUSDAT
PubChem 20111647
ChemSpider 77188.0