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159971-58-1 | 9,10-Anthracenedione, 1-amino-2-(3-oxo-1-hexyn-1-yl)-
CAS No: 159971-58-1 Catalog No: AG001RKD MDL No:
Product Description
Catalog Number:
AG001RKD
Chemical Name:
9,10-Anthracenedione, 1-amino-2-(3-oxo-1-hexyn-1-yl)-
CAS Number:
159971-58-1
Molecular Formula:
C20H15NO3
Molecular Weight:
317.3380
IUPAC Name:
1-amino-2-(3-oxohex-1-ynyl)anthracene-9,10-dione
InChI:
InChI=1S/C20H15NO3/c1-2-5-13(22)10-8-12-9-11-16-17(18(12)21)20(24)15-7-4-3-6-14(15)19(16)23/h3-4,6-7,9,11H,2,5,21H2,1H3
InChI Key:
KFRODYRHFGPJMV-UHFFFAOYSA-N
SMILES:
CCCC(=O)C#Cc1ccc2c(c1N)C(=O)c1c(C2=O)cccc1
Properties
Complexity:
611
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.105g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.344g/mol
Monoisotopic Mass:
317.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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