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88604-14-2 | 9,10-Anthracenedione, 4,5-diamino-2-bromo-1,8-dihydroxy-7-phenoxy-
CAS No: 88604-14-2 Catalog No: AG004AVI MDL No:
Product Description
Catalog Number:
AG004AVI
Chemical Name:
9,10-Anthracenedione, 4,5-diamino-2-bromo-1,8-dihydroxy-7-phenoxy-
CAS Number:
88604-14-2
Molecular Formula:
C20H13BrN2O5
Molecular Weight:
441.2316
IUPAC Name:
4,5-diamino-2-bromo-1,8-dihydroxy-7-phenoxyanthracene-9,10-dione
InChI:
InChI=1S/C20H13BrN2O5/c21-9-6-10(22)13-15(17(9)24)20(27)16-14(19(13)26)11(23)7-12(18(16)25)28-8-4-2-1-3-5-8/h1-7,24-25H,22-23H2
InChI Key:
OPXXCVXNQGTLQN-UHFFFAOYSA-N
SMILES:
Oc1c(Oc2ccccc2)cc(c2c1C(=O)c1c(C2=O)c(N)cc(c1O)Br)N
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.001g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
441.237g/mol
Monoisotopic Mass:
440.001g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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