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114565-66-1 | 9,10-Anthracenedione, 1,8-dihydroxy-4-[[4-[2-hydroxy-1-(hydroxymethyl)ethyl]phenyl]amino]-5-nitro-
CAS No: 114565-66-1 Catalog No: AG000EP0 MDL No:
Product Description
Catalog Number:
AG000EP0
Chemical Name:
9,10-Anthracenedione, 1,8-dihydroxy-4-[[4-[2-hydroxy-1-(hydroxymethyl)ethyl]phenyl]amino]-5-nitro-
CAS Number:
114565-66-1
Molecular Formula:
C23H18N2O8
Molecular Weight:
450.3976
IUPAC Name:
1-[4-(1,3-dihydroxypropan-2-yl)anilino]-4,5-dihydroxy-8-nitroanthracene-9,10-dione
InChI:
InChI=1S/C23H18N2O8/c26-9-12(10-27)11-1-3-13(4-2-11)24-14-5-7-16(28)20-18(14)22(30)19-15(25(32)33)6-8-17(29)21(19)23(20)31/h1-8,12,24,26-29H,9-10H2
InChI Key:
OXIGDVJVFLVGMW-UHFFFAOYSA-N
SMILES:
OCC(c1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O)CO
EC Number:
406-057-1
Properties
Complexity:
745
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
450.106g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
450.403g/mol
Monoisotopic Mass:
450.106g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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