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19863-06-0 | Benzoic acid, 3-(acetylamino)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-
CAS No: 19863-06-0 Catalog No: AG002BOB MDL No:
Product Description
Catalog Number:
AG002BOB
Chemical Name:
Benzoic acid, 3-(acetylamino)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-
CAS Number:
19863-06-0
Molecular Formula:
C11H9I3N2O5
Molecular Weight:
629.9130
IUPAC Name:
3-acetamido-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoic acid
InChI:
InChI=1S/C11H9I3N2O5/c1-3(18)15-9-6(12)5(11(20)21)7(13)10(8(9)14)16-4(19)2-17/h17H,2H2,1H3,(H,15,18)(H,16,19)(H,20,21)
InChI Key:
KISFRFNQZTVXGT-UHFFFAOYSA-N
SMILES:
OCC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I
UNII:
4H2LVB8X5O
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
629.765g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
629.915g/mol
Monoisotopic Mass:
629.765g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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