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88521-78-2 | 9H-Xanthene-4-acetic acid, 1-methyl-9-oxo-
CAS No: 88521-78-2 Catalog No: AG0048GB MDL No:
Product Description
Catalog Number:
AG0048GB
Chemical Name:
9H-Xanthene-4-acetic acid, 1-methyl-9-oxo-
CAS Number:
88521-78-2
Molecular Formula:
C16H12O4
Molecular Weight:
268.2641
IUPAC Name:
2-(1-methyl-9-oxoxanthen-4-yl)acetic acid
InChI:
InChI=1S/C16H12O4/c1-9-6-7-10(8-13(17)18)16-14(9)15(19)11-4-2-3-5-12(11)20-16/h2-7H,8H2,1H3,(H,17,18)
InChI Key:
BKKSSCGJZDSXJB-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1ccc(c2c1oc1ccccc1c2=O)C
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.074g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
268.268g/mol
Monoisotopic Mass:
268.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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