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130689-28-0 | Benzoic acid, 2-[2-(5-bromo-2-benzothiazolyl)diazenyl]-5-(dimethylamino)-
CAS No: 130689-28-0 Catalog No: AG000UTE MDL No:
Product Description
Catalog Number:
AG000UTE
Chemical Name:
Benzoic acid, 2-[2-(5-bromo-2-benzothiazolyl)diazenyl]-5-(dimethylamino)-
CAS Number:
130689-28-0
Molecular Formula:
C16H13BrN4O2S
Molecular Weight:
405.2690
IUPAC Name:
2-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid
InChI:
InChI=1S/C16H13BrN4O2S/c1-21(2)10-4-5-12(11(8-10)15(22)23)19-20-16-18-13-7-9(17)3-6-14(13)24-16/h3-8H,1-2H3,(H,22,23)
InChI Key:
BRONXCTZNQPCMT-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)nc(s2)N=Nc1ccc(cc1C(=O)O)N(C)C
Properties
Complexity:
493
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.994g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
405.27g/mol
Monoisotopic Mass:
403.994g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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