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132796-52-2 | 9,10-Anthracenedione-1,3,6,8-d4, 2,4,5-trihydroxy-7-methyl- (9CI)
CAS No: 132796-52-2 Catalog No: AG001179 MDL No:
Product Description
Catalog Number:
AG001179
Chemical Name:
9,10-Anthracenedione-1,3,6,8-d4, 2,4,5-trihydroxy-7-methyl- (9CI)
CAS Number:
132796-52-2
Molecular Formula:
C15H6D4O5
Molecular Weight:
274.2615
IUPAC Name:
1-deuterio-4,5,7-trihydroxy-2-(trideuteriomethyl)anthracene-9,10-dione
InChI:
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3/i1D3,2D
InChI Key:
RHMXXJGYXNZAPX-MZCSYVLQSA-N
SMILES:
c1([2H])c(C)c([2H])c2c(c1O)C(=O)c1c(C2=O)c([2H])c(c(c1O)[2H])O
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.078g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
4
Molecular Weight:
274.264g/mol
Monoisotopic Mass:
274.078g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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