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85895-92-7 | (3Z)-3-[(4-amino-2-methoxy-phenyl)hydrazinylidene]-4-oxo-cyclohexa-1,5-diene-1-sulfonic acid
CAS No: 85895-92-7 Catalog No: AG004NHM MDL No:
Product Description
Catalog Number:
AG004NHM
Chemical Name:
(3Z)-3-[(4-amino-2-methoxy-phenyl)hydrazinylidene]-4-oxo-cyclohexa-1,5-diene-1-sulfonic acid
CAS Number:
85895-92-7
Molecular Formula:
C13H13N3O5S
Molecular Weight:
323.3244
IUPAC Name:
3-[(4-amino-2-methoxyphenyl)diazenyl]-4-hydroxybenzenesulfonic acid
InChI:
InChI=1S/C13H13N3O5S/c1-21-13-6-8(14)2-4-10(13)15-16-11-7-9(22(18,19)20)3-5-12(11)17/h2-7,17H,14H2,1H3,(H,18,19,20)
InChI Key:
LTGCMYGQTCMNDC-UHFFFAOYSA-N
SMILES:
COc1cc(N)ccc1N/N=C\1/C=C(C=CC1=O)S(=O)(=O)O
EC Number:
288-768-5
Properties
Complexity:
492
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.058g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
323.323g/mol
Monoisotopic Mass:
323.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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