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876752-74-8 | Benzoic acid, 4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-3-methoxy-
CAS No: 876752-74-8 Catalog No: AG004KEZ MDL No:
Product Description
Catalog Number:
AG004KEZ
Chemical Name:
Benzoic acid, 4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-3-methoxy-
CAS Number:
876752-74-8
Molecular Formula:
C21H14O6
Molecular Weight:
362.3323
IUPAC Name:
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methoxybenzoic acid
InChI:
InChI=1S/C21H14O6/c1-26-17-8-11(21(24)25)2-5-14(17)20-15-6-3-12(22)9-18(15)27-19-10-13(23)4-7-16(19)20/h2-10,22H,1H3,(H,24,25)
InChI Key:
CYCIIHUVLAFEML-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1c1c2ccc(=O)cc2oc2c1ccc(c2)O)C(=O)O
Properties
Complexity:
733
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.079g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
362.337g/mol
Monoisotopic Mass:
362.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
93.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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