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Home > Bromides > 1227269-29-5
1227269-29-5 | 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 5-bromo-6-methyl-1-(phenylsulfonyl)-
CAS No: 1227269-29-5 Catalog No: AG000J4W MDL No:
Product Description
Catalog Number:
AG000J4W
Chemical Name:
1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 5-bromo-6-methyl-1-(phenylsulfonyl)-
CAS Number:
1227269-29-5
Molecular Formula:
C15H11BrN2O4S
Molecular Weight:
395.2278
IUPAC Name:
1-(benzenesulfonyl)-5-bromo-6-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid
InChI:
InChI=1S/C15H11BrN2O4S/c1-9-12(16)7-10-8-13(15(19)20)18(14(10)17-9)23(21,22)11-5-3-2-4-6-11/h2-8H,1H3,(H,19,20)
InChI Key:
AWQHJVHYCBBDJZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)nc(c(c2)Br)C
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.962g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
395.227g/mol
Monoisotopic Mass:
393.962g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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