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

Structure

InChI Key ILNQBWPWHQSSNX-UHFFFAOYSA-N
Smiles OOC(c1ccccc1)(c2ccccc2)c3ccccc3
InChI
InChI=1S/C19H16O2/c20-21-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16O2
Molecular Weight 276.12
AlogP 4.47
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 29.46
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 4198-93-0
NORMAN SUSDAT