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876752-66-8 | Benzoic acid, 3-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-4-methyl-
CAS No: 876752-66-8 Catalog No: AG004GZZ MDL No:
Product Description
Catalog Number:
AG004GZZ
Chemical Name:
Benzoic acid, 3-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-4-methyl-
CAS Number:
876752-66-8
Molecular Formula:
C21H14O5
Molecular Weight:
346.3329
IUPAC Name:
3-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid
InChI:
InChI=1S/C21H14O5/c1-11-2-3-12(21(24)25)8-17(11)20-15-6-4-13(22)9-18(15)26-19-10-14(23)5-7-16(19)20/h2-10,22H,1H3,(H,24,25)
InChI Key:
QATAFKLEMFWYQP-UHFFFAOYSA-N
SMILES:
Oc1ccc2c(c1)oc1c(c2c2cc(ccc2C)C(=O)O)ccc(=O)c1
Properties
Complexity:
716
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.084g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
346.338g/mol
Monoisotopic Mass:
346.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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