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117413-53-3 | Thiazolidinedicarboxylic acid (9CI)
CAS No: 117413-53-3 Catalog No: AG000E9T MDL No:
Product Description
Catalog Number:
AG000E9T
Chemical Name:
Thiazolidinedicarboxylic acid (9CI)
CAS Number:
117413-53-3
Molecular Formula:
C5H7NO4S
Molecular Weight:
177.1784
IUPAC Name:
1,3-thiazolidine-2,2-dicarboxylic acid
InChI:
InChI=1S/C5H7NO4S/c7-3(8)5(4(9)10)6-1-2-11-5/h6H,1-2H2,(H,7,8)(H,9,10)
InChI Key:
RPOIEESTFRRIGW-UHFFFAOYSA-N
SMILES:
OC(=O)C1(NCCS1)C(=O)O
Properties
Complexity:
191
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.01g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
177.174g/mol
Monoisotopic Mass:
177.01g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.8
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