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823195-17-1 | 1,3-Benzenedicarboxylic acid, 5-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-
CAS No: 823195-17-1 Catalog No: AG00551W MDL No:
Product Description
Catalog Number:
AG00551W
Chemical Name:
1,3-Benzenedicarboxylic acid, 5-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-
CAS Number:
823195-17-1
Molecular Formula:
C14H8N2O5S
Molecular Weight:
316.2887
IUPAC Name:
5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzene-1,3-dicarboxylic acid
InChI:
InChI=1S/C14H8N2O5S/c17-13(18)8-4-7(5-9(6-8)14(19)20)12-15-11(16-21-12)10-2-1-3-22-10/h1-6H,(H,17,18)(H,19,20)
InChI Key:
KKVZUCJDWCDZFM-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(cc(c1)c1onc(n1)c1cccs1)C(=O)O
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.015g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
316.287g/mol
Monoisotopic Mass:
316.015g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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