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88602-99-7 | 9,10-Anthracenedione, 1,4,5,8-tetraamino-2-bromo-6-(phenylmethoxy)-
CAS No: 88602-99-7 Catalog No: AG004AVL MDL No:
Product Description
Catalog Number:
AG004AVL
Chemical Name:
9,10-Anthracenedione, 1,4,5,8-tetraamino-2-bromo-6-(phenylmethoxy)-
CAS Number:
88602-99-7
Molecular Formula:
C21H17BrN4O3
Molecular Weight:
453.2887
IUPAC Name:
1,4,5,8-tetraamino-2-bromo-6-phenylmethoxyanthracene-9,10-dione
InChI:
InChI=1S/C21H17BrN4O3/c22-10-6-11(23)14-16(18(10)25)20(27)15-12(24)7-13(19(26)17(15)21(14)28)29-8-9-4-2-1-3-5-9/h1-7H,8,23-26H2
InChI Key:
AUXXCSUABWRTQK-UHFFFAOYSA-N
SMILES:
Nc1c(OCc2ccccc2)cc(c2c1C(=O)c1c(C2=O)c(N)c(cc1N)Br)N
Properties
Complexity:
643
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.048g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
453.296g/mol
Monoisotopic Mass:
452.048g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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