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5-(6,8-disulfonaphthalen-2-yl)diazenyl-2-hydroxybenzoic acid,Canonica

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摘 要: 5-(6,8-disulfonaphthalen-2-yl)diazenyl-2-hydroxybenzoic acid,Canonical SMILES: C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N=NC3=CC(=C(C=C3)O)C(=O)O,InChI: InChI=1/C17H12N2O9S2/c20-15-4-3-11(7-14(15)17(21)22)19-18-10-2-1-9-5-12,(29(23,24)25)8-16(13
[Synonyms]

[Structure]
 5-(6,8-disulfonaphthalen-2-yl)diazenyl-2-hydroxybenzoic acid,Canonica

[ Properties Computed from Structure]
Molecular Weight452.41518 [g/mol]
Molecular FormulaC17H12N2O9S2
XLogP2.9
H-Bond Donor4
H-Bond Acceptor11
Rotatable Bond Count5
Tautomer Count5
Exact Mass451.998421
MonoIsotopic Mass451.998421
Topological Polar Surface Area191
Heavy Atom Count30
Formal Charge0
Complexity878
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-(6,8-disulfonaphthalen-2-yl)diazenyl-2-hydroxybenzoic acid
Canonical SMILES: C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N=NC3=CC(=C(C=C3)O)C(=O)O
InChI: InChI=1/C17H12N2O9S2/c20-15-4-3-11(7-14(15)17(21)22)19-18-10-2-1-9-5-12
(29(23,24)25)8-16(13(9)6-10)30(26,27)28/h1-8,20H,(H,21,22)(H,23,24,
25)(H,26,27,28)/b19-18+/f/h21,23,26H

 
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