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1227268-63-4 | 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 4-bromo-1-(phenylsulfonyl)-
CAS No: 1227268-63-4 Catalog No: AG000J3T MDL No:
Product Description
Catalog Number:
AG000J3T
Chemical Name:
1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 4-bromo-1-(phenylsulfonyl)-
CAS Number:
1227268-63-4
Molecular Formula:
C14H9BrN2O4S
Molecular Weight:
381.2013
IUPAC Name:
1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine-2-carboxylic acid
InChI:
InChI=1S/C14H9BrN2O4S/c15-11-6-7-16-13-10(11)8-12(14(18)19)17(13)22(20,21)9-4-2-1-3-5-9/h1-8H,(H,18,19)
InChI Key:
KWDJFTHSCPFIQQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)nccc2Br
Properties
Complexity:
530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
379.947g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
381.2g/mol
Monoisotopic Mass:
379.947g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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