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13226-11-4 | 1H-Pyrrole-3-carboxylic acid, 2-(1-isoquinolinyl)-5-phenyl-4-sulfo-
CAS No: 13226-11-4 Catalog No: AG0010GU MDL No:
Product Description
Catalog Number:
AG0010GU
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 2-(1-isoquinolinyl)-5-phenyl-4-sulfo-
CAS Number:
13226-11-4
Molecular Formula:
C20H14N2O5S
Molecular Weight:
394.4006
IUPAC Name:
2-isoquinolin-1-yl-5-phenyl-4-sulfo-1H-pyrrole-3-carboxylic acid
InChI:
InChI=1S/C20H14N2O5S/c23-20(24)15-18(17-14-9-5-4-6-12(14)10-11-21-17)22-16(19(15)28(25,26)27)13-7-2-1-3-8-13/h1-11,22H,(H,23,24)(H,25,26,27)
InChI Key:
OYQDWWBFWUOBQY-UHFFFAOYSA-N
SMILES:
OC(=O)c1c([nH]c(c1S(=O)(=O)O)c1ccccc1)c1nccc2c1cccc2
NSC Number:
116654
Properties
Complexity:
673
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.062g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
394.401g/mol
Monoisotopic Mass:
394.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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