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85012-06-2 | 9,10-Anthracenedione, 1-[(2-chlorophenyl)amino]-4,5-dihydroxy-8-nitro-
CAS No: 85012-06-2 Catalog No: AG004TED MDL No:
Product Description
Catalog Number:
AG004TED
Chemical Name:
9,10-Anthracenedione, 1-[(2-chlorophenyl)amino]-4,5-dihydroxy-8-nitro-
CAS Number:
85012-06-2
Molecular Formula:
C20H11ClN2O6
Molecular Weight:
410.7641
IUPAC Name:
1-(2-chloroanilino)-4,5-dihydroxy-8-nitroanthracene-9,10-dione
InChI:
InChI=1S/C20H11ClN2O6/c21-9-3-1-2-4-10(9)22-11-5-7-13(24)17-15(11)19(26)16-12(23(28)29)6-8-14(25)18(16)20(17)27/h1-8,22,24-25H
InChI Key:
QVZNXJXSAPPLEQ-UHFFFAOYSA-N
SMILES:
Oc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)[N+](=O)[O-])Nc1ccccc1Cl
Properties
Complexity:
684
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.031g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
410.766g/mol
Monoisotopic Mass:
410.031g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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