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1300690-48-5 | Benzoic acid, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-
CAS No: 1300690-48-5 Catalog No: AG000TYZ MDL No:MFCD27980055
Product Description
Catalog Number:
AG000TYZ
Chemical Name:
Benzoic acid, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-
CAS Number:
1300690-48-5
Molecular Formula:
C16H11N3O2
Molecular Weight:
277.2774
MDL Number:
MFCD27980055
IUPAC Name:
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
InChI:
InChI=1S/C16H11N3O2/c1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15/h2-5,8-10H,1H3,(H,20,21)
InChI Key:
SCMPXDBRMCTALZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C
UNII:
OZ477A282R
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.085g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
277.283g/mol
Monoisotopic Mass:
277.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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