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1227266-87-6 | 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 4-nitro-1-(phenylsulfonyl)-
CAS No: 1227266-87-6 Catalog No: AG000J2D MDL No:
Product Description
Catalog Number:
AG000J2D
Chemical Name:
1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 4-nitro-1-(phenylsulfonyl)-
CAS Number:
1227266-87-6
Molecular Formula:
C14H9N3O6S
Molecular Weight:
347.3028
IUPAC Name:
1-(benzenesulfonyl)-4-nitropyrrolo[2,3-b]pyridine-2-carboxylic acid
InChI:
InChI=1S/C14H9N3O6S/c18-14(19)12-8-10-11(17(20)21)6-7-15-13(10)16(12)24(22,23)9-4-2-1-3-5-9/h1-8H,(H,18,19)
InChI Key:
SKJBFPGTOGZUQS-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)nccc2[N+](=O)[O-]
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.021g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
347.301g/mol
Monoisotopic Mass:
347.021g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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