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1227266-93-4 | 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 5-methyl-1-(phenylsulfonyl)-
CAS No: 1227266-93-4 Catalog No: AG000J27 MDL No:
Product Description
Catalog Number:
AG000J27
Chemical Name:
1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 5-methyl-1-(phenylsulfonyl)-
CAS Number:
1227266-93-4
Molecular Formula:
C15H12N2O4S
Molecular Weight:
316.3318
IUPAC Name:
1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid
InChI:
InChI=1S/C15H12N2O4S/c1-10-7-11-8-13(15(18)19)17(14(11)16-9-10)22(20,21)12-5-3-2-4-6-12/h2-9H,1H3,(H,18,19)
InChI Key:
ZAKOHWWCXOSORE-UHFFFAOYSA-N
SMILES:
Cc1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)C(=O)O
Properties
Complexity:
524
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.052g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.331g/mol
Monoisotopic Mass:
316.052g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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