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29713-41-5 | 9,10-Anthracenedione, 1-amino-5-hydroxy-8-nitro-4-(phenylamino)-
CAS No: 29713-41-5 Catalog No: AG002Z6S MDL No:
Product Description
Catalog Number:
AG002Z6S
Chemical Name:
9,10-Anthracenedione, 1-amino-5-hydroxy-8-nitro-4-(phenylamino)-
CAS Number:
29713-41-5
Molecular Formula:
C20H13N3O5
Molecular Weight:
375.3343
IUPAC Name:
1-amino-4-anilino-5-hydroxy-8-nitroanthracene-9,10-dione
InChI:
InChI=1S/C20H13N3O5/c21-11-6-7-12(22-10-4-2-1-3-5-10)16-15(11)19(25)17-13(23(27)28)8-9-14(24)18(17)20(16)26/h1-9,22,24H,21H2
InChI Key:
DJFRUKSHMVICIX-UHFFFAOYSA-N
SMILES:
Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])Nc1ccccc1
Properties
Complexity:
644
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
375.086g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
375.34g/mol
Monoisotopic Mass:
375.086g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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