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27520-05-4 | 2-Quinoxalinecarboxamide, 3-(hydroxymethyl)-, 1,4-dioxide
CAS No: 27520-05-4 Catalog No: AG002U0E MDL No:
Product Description
Catalog Number:
AG002U0E
Chemical Name:
2-Quinoxalinecarboxamide, 3-(hydroxymethyl)-, 1,4-dioxide
CAS Number:
27520-05-4
Molecular Formula:
C10H9N3O4
Molecular Weight:
235.1962
IUPAC Name:
3-(hydroxymethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
InChI:
InChI=1S/C10H9N3O4/c11-10(15)9-8(5-14)12(16)6-3-1-2-4-7(6)13(9)17/h1-4,14H,5H2,(H2,11,15)
InChI Key:
RXYRRAIPQQXQDE-UHFFFAOYSA-N
SMILES:
OCc1c(C(=O)N)[n+]([O-])c2c([n+]1[O-])cccc2
Properties
Complexity:
393
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.059g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
235.199g/mol
Monoisotopic Mass:
235.059g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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