Table 7Properties computed from Structure

CID 44176340 [ML183] (MLS-0412053)
Molecular Weight [g/mol]444.52398
Molecular formulaC23H32N4O5
H-Bond Donor5
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count8
Exact Mass444.23727
MonoIsotopic Mass444.23727
Topological Polar Surface Area137
Heavy Atom Count32
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

From: Antagonists of IAP-family anti-apoptotic proteins - Probe 2

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

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