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13698-89-0 | 9,10-Anthracenedione, 1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)-
CAS No: 13698-89-0 Catalog No: AG0012ND MDL No:
Product Description
Catalog Number:
AG0012ND
Chemical Name:
9,10-Anthracenedione, 1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)-
CAS Number:
13698-89-0
Molecular Formula:
C21H16N2O5
Molecular Weight:
376.3621
IUPAC Name:
1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione
InChI:
InChI=1S/C21H16N2O5/c1-28-10-4-2-9(3-5-10)11-8-14(25)17-18(19(11)23)21(27)16-13(24)7-6-12(22)15(16)20(17)26/h2-8,24-25H,22-23H2,1H3
InChI Key:
XDWMUDQKNPIWDS-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(N)ccc1O
NSC Number:
336253
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.106g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
376.368g/mol
Monoisotopic Mass:
376.106g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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