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126676-00-4 | Benzoic acid, 4,4'-(2,5-pyrimidinediyl)bis- (9CI)
CAS No: 126676-00-4 Catalog No: AG000T2V MDL No:
Product Description
Catalog Number:
AG000T2V
Chemical Name:
Benzoic acid, 4,4'-(2,5-pyrimidinediyl)bis- (9CI)
CAS Number:
126676-00-4
Molecular Formula:
C18H12N2O4
Molecular Weight:
320.2989
IUPAC Name:
4-[2-(4-carboxyphenyl)pyrimidin-5-yl]benzoic acid
InChI:
InChI=1S/C18H12N2O4/c21-17(22)13-5-1-11(2-6-13)15-9-19-16(20-10-15)12-3-7-14(8-4-12)18(23)24/h1-10H,(H,21,22)(H,23,24)
InChI Key:
ABMYUIJAQCAAAJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)c1ncc(cn1)c1ccc(cc1)C(=O)O
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.08g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
320.304g/mol
Monoisotopic Mass:
320.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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