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89455-26-5 | 9,10-Anthracenedione, 1-[(4-aminophenyl)amino]-4,8-dihydroxy-5-nitro-
CAS No: 89455-26-5 Catalog No: AG00433B MDL No:
Product Description
Catalog Number:
AG00433B
Chemical Name:
9,10-Anthracenedione, 1-[(4-aminophenyl)amino]-4,8-dihydroxy-5-nitro-
CAS Number:
89455-26-5
Molecular Formula:
C20H13N3O6
Molecular Weight:
391.3337
IUPAC Name:
1-(4-aminoanilino)-4,8-dihydroxy-5-nitroanthracene-9,10-dione
InChI:
InChI=1S/C20H13N3O6/c21-9-1-3-10(4-2-9)22-11-5-7-13(24)17-15(11)19(26)18-14(25)8-6-12(23(28)29)16(18)20(17)27/h1-8,22,24-25H,21H2
InChI Key:
BIUGHZURYVXNTA-UHFFFAOYSA-N
SMILES:
Nc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)[N+](=O)[O-])O
Properties
Complexity:
674
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.08g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
391.339g/mol
Monoisotopic Mass:
391.08g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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