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67227-37-6 | N-(3-METHYLCARBAMOYL-5-PROPIONAMIDO-2,4,6-TRIIODOBENZOYL)GLYCINE
CAS No: 67227-37-6 Catalog No: AG006JQH MDL No:
Product Description
Catalog Number:
AG006JQH
Chemical Name:
N-(3-METHYLCARBAMOYL-5-PROPIONAMIDO-2,4,6-TRIIODOBENZOYL)GLYCINE
CAS Number:
67227-37-6
Molecular Formula:
C14H14I3N3O5
Molecular Weight:
684.9915
IUPAC Name:
2-[[2,4,6-triiodo-3-(methylcarbamoyl)-5-(propanoylamino)benzoyl]amino]acetic acid
InChI:
InChI=1S/C14H14I3N3O5/c1-3-5(21)20-12-10(16)7(13(24)18-2)9(15)8(11(12)17)14(25)19-4-6(22)23/h3-4H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)
InChI Key:
CISIBGUGYWFWDQ-UHFFFAOYSA-N
SMILES:
CNC(=O)c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)NC(=O)CC)I
Properties
Complexity:
548
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
684.807g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
684.995g/mol
Monoisotopic Mass:
684.807g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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