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68568-78-5 | 2-[4-[[(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol)-4-yl]azo]phenyl]-6-methyl-7-benzothiazolesulfonic acid
CAS No: 68568-78-5 Catalog No: AG00FOYI MDL No:
Product Description
Catalog Number:
AG00FOYI
Chemical Name:
2-[4-[[(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol)-4-yl]azo]phenyl]-6-methyl-7-benzothiazolesulfonic acid
CAS Number:
68568-78-5
IUPAC Name:
6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
InChI:
InChI=1S/C18H15N5O4S2/c1-9-3-8-13-15(16(9)29(25,26)27)28-18(19-13)11-4-6-12(7-5-11)21-22-14-10(2)20-23-17(14)24/h3-8,14H,1-2H3,(H,23,24)(H,25,26,27)
InChI Key:
CGCUWFUGMNRIDL-UHFFFAOYSA-N
Properties
Complexity:
804
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
429.057g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
429.469g/mol
Monoisotopic Mass:
429.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
170A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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