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830326-26-6 | Benzoic acid, 3-(4,5-dibromo-6-oxo-1(6H)-pyridazinyl)-4-methyl-
CAS No: 830326-26-6 Catalog No: AG005DA0 MDL No:
Product Description
Catalog Number:
AG005DA0
Chemical Name:
Benzoic acid, 3-(4,5-dibromo-6-oxo-1(6H)-pyridazinyl)-4-methyl-
CAS Number:
830326-26-6
Molecular Formula:
C12H8Br2N2O3
Molecular Weight:
388.0115
IUPAC Name:
3-(4,5-dibromo-6-oxopyridazin-1-yl)-4-methylbenzoic acid
InChI:
InChI=1S/C12H8Br2N2O3/c1-6-2-3-7(12(18)19)4-9(6)16-11(17)10(14)8(13)5-15-16/h2-5H,1H3,(H,18,19)
InChI Key:
LXQAEKUJVUYVPP-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1n1ncc(c(c1=O)Br)Br)C(=O)O
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.888g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
388.015g/mol
Monoisotopic Mass:
385.89g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
70A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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