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113996-94-4 | 9H-Xanthen-9-one, 5-chloro-8-hydroxy-1,4-dimethoxy-3-methyl-
CAS No: 113996-94-4 Catalog No: AG000A9D MDL No:
Product Description
Catalog Number:
AG000A9D
Chemical Name:
9H-Xanthen-9-one, 5-chloro-8-hydroxy-1,4-dimethoxy-3-methyl-
CAS Number:
113996-94-4
Molecular Formula:
C16H13ClO5
Molecular Weight:
320.7244
IUPAC Name:
5-chloro-8-hydroxy-1,4-dimethoxy-3-methylxanthen-9-one
InChI:
InChI=1S/C16H13ClO5/c1-7-6-10(20-2)12-13(19)11-9(18)5-4-8(17)15(11)22-16(12)14(7)21-3/h4-6,18H,1-3H3
InChI Key:
SWHQOGSBEAKAGP-UHFFFAOYSA-N
SMILES:
COc1c(C)cc(c2c1oc1c(Cl)ccc(c1c2=O)O)OC
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.045g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
320.725g/mol
Monoisotopic Mass:
320.045g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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