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

Structure

InChI Key PJOAGCNCAOJNKZ-UHFFFAOYSA-N
Smiles OCc1cccc(Oc2ccc(O)cc2)c1
InChI
InChI=1S/C13H12O3/c14-9-10-2-1-3-13(8-10)16-12-6-4-11(15)5-7-12/h1-8,14-15H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12O3
Molecular Weight 216.08
AlogP 2.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 49.69
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 63987-19-9
NORMAN SUSDAT