Free Chemical Databases
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[Synonyms]
EINECS 261-640-6
Quinoxalin-2-ylmethyl hydrogen succinate N,N'-dioxide
59173-04-5
[Structure]
[ Properties Computed from Structure]
Molecular Weight 292.24418 [g/mol] Molecular Formula C13H12N2O6 H-Bond Donor 1 H-Bond Acceptor 7 Rotatable Bond Count 6 Tautomer Count 2 Exact Mass 292.069536 MonoIsotopic Mass 292.069536 Topological Polar Surface Area 110 Heavy Atom Count 21 Formal Charge 0 Complexity 475 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 4-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methoxy]-4-oxobutanoic acid
Canonical SMILES: C1=CC=C2C(=C1)N(C(=C[N+]2=O)COC(=O)CCC(=O)O)[O-]
InChI: InChI=1/C13H12N2O6/c16-12(17)5-6-13(18)21-8-9-7-14(19)10-3-1-2-4-11(10)
15(9)20/h1-4,7H,5-6,8H2,(H,16,17)/f/h16H
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