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876460-48-9 | Benzoic acid, 4-[[1-[[(2-methylphenyl)amino]carbonyl]-2-oxopropyl]azo]-
CAS No: 876460-48-9 Catalog No: AG004L0U MDL No:
Product Description
Catalog Number:
AG004L0U
Chemical Name:
Benzoic acid, 4-[[1-[[(2-methylphenyl)amino]carbonyl]-2-oxopropyl]azo]-
CAS Number:
876460-48-9
Molecular Formula:
C18H17N3O4
Molecular Weight:
339.3453
IUPAC Name:
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoic acid
InChI:
InChI=1S/C18H17N3O4/c1-11-5-3-4-6-15(11)19-17(23)16(12(2)22)21-20-14-9-7-13(8-10-14)18(24)25/h3-10,16H,1-2H3,(H,19,23)(H,24,25)
InChI Key:
YSHKAFAHELKDRQ-UHFFFAOYSA-N
SMILES:
CC(=O)C(C(=O)Nc1ccccc1C)N=Nc1ccc(cc1)C(=O)O
Properties
Complexity:
526
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.122g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
339.351g/mol
Monoisotopic Mass:
339.122g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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