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162439-97-6 | 3-Benzofurancarboxylic acid, 5-[(1E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-
CAS No: 162439-97-6 Catalog No: AG001T5Z MDL No:
Product Description
Catalog Number:
AG001T5Z
Chemical Name:
3-Benzofurancarboxylic acid, 5-[(1E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-
CAS Number:
162439-97-6
Molecular Formula:
C18H12O8
Molecular Weight:
356.2831
IUPAC Name:
5-(2-carboxyethenyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-3-carboxylic acid
InChI:
InChI=1S/C18H12O8/c19-11-3-2-9(7-12(11)20)16-15(18(24)25)10-5-8(1-4-14(22)23)6-13(21)17(10)26-16/h1-7,19-21H,(H,22,23)(H,24,25)
InChI Key:
DXGDWGCYKJCUHN-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/c1cc(O)c2c(c1)c(C(=O)O)c(o2)c1ccc(c(c1)O)O
Properties
Complexity:
576
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.053g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
356.286g/mol
Monoisotopic Mass:
356.053g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
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