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87393-66-6 | 9,10-Anthracenedione, 3-[2-(2-bromoethyl)-3-oxobutyl]-1,8-dihydroxy-
CAS No: 87393-66-6 Catalog No: AG004JVF MDL No:
Product Description
Catalog Number:
AG004JVF
Chemical Name:
9,10-Anthracenedione, 3-[2-(2-bromoethyl)-3-oxobutyl]-1,8-dihydroxy-
CAS Number:
87393-66-6
Molecular Formula:
C20H17BrO5
Molecular Weight:
417.2500
IUPAC Name:
3-[2-(2-bromoethyl)-3-oxobutyl]-1,8-dihydroxyanthracene-9,10-dione
InChI:
InChI=1S/C20H17BrO5/c1-10(22)12(5-6-21)7-11-8-14-18(16(24)9-11)20(26)17-13(19(14)25)3-2-4-15(17)23/h2-4,8-9,12,23-24H,5-7H2,1H3
InChI Key:
QXVYLTKRRFYQEQ-UHFFFAOYSA-N
SMILES:
BrCCC(C(=O)C)Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
Properties
Complexity:
577
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.026g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
417.255g/mol
Monoisotopic Mass:
416.026g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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