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

Structure

InChI Key YTLIDPYQVRVSCY-UHFFFAOYSA-N
Smiles Brc1ccccc1c2ccccc2c3ccccc3
InChI
InChI=1S/C18H13Br/c19-18-13-7-6-12-17(18)16-11-5-4-10-15(16)14-8-2-1-3-9-14/h1-13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H13Br1
Molecular Weight 308.02
AlogP 5.78
Number of Rotational Bond 2.0
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 75295-57-7
NORMAN SUSDAT