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78239-27-7 | 1,4-Naphthalenedione, 2-hydroxy-7-methoxy-5-methyl-
CAS No: 78239-27-7 Catalog No: AG005CH8 MDL No:
Product Description
Catalog Number:
AG005CH8
Chemical Name:
1,4-Naphthalenedione, 2-hydroxy-7-methoxy-5-methyl-
CAS Number:
78239-27-7
Molecular Formula:
C12H10O4
Molecular Weight:
218.2054
IUPAC Name:
4-hydroxy-7-methoxy-5-methylnaphthalene-1,2-dione
InChI:
InChI=1S/C12H10O4/c1-6-3-7(16-2)4-8-11(6)9(13)5-10(14)12(8)15/h3-5,13H,1-2H3
InChI Key:
RSRZXWGCQDTUHT-UHFFFAOYSA-N
SMILES:
COc1cc(C)c2c(c1)C(=O)C(=CC2=O)O
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.058g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.208g/mol
Monoisotopic Mass:
218.058g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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