Table 7Properties ML194 (CID9581011) MLS-0300303

Calculated PropertyValue
Molecular Weight [g/mol]395.426866
Molecular FormulaC17H19F2N5O2S
XLogP3-AA2.9
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count9
Exact Mass395.122752
MonoIsotopic Mass395.122752
Topological Polar Surface Area113
Heavy Atom Count27
Formal Charge0
Complexity572
Isotope Atom Count0
Defined Atom Stereo Center Count0
Undefined Atom Stereo Center Count0
Defined Bond Stereo Center Count1
Undefined Bond Stereo Center Count0
Covalently-Bonded Unit Count1

From: Selective GPR35 Antagonists - Probe 3

Cover of Probe Reports from the NIH Molecular Libraries Program
Probe Reports from the NIH Molecular Libraries Program [Internet].

NCBI Bookshelf. A service of the National Library of Medicine, National Institutes of Health.