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129107-78-4

129107-78-4 structural image
Product Name: 8-(3-sulfophenyl)theophylline
Formula: C13H12N4O5S
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COMPUTED DESCRIPTORS

Molecular Weight 336.33 g/mol
XLogP3 0.9
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 2
Exact Mass 336.05284067 g/mol
Monoisotopic Mass 336.05284067 g/mol
Topological Polar Surface Area 132 Ų
Heavy Atom Count 23
Formal Charge 0
Complexity 618
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes