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88605-31-6 | 9,10-Anthracenedione, 1,4-diamino-7-chloro-2-(4-fluorophenoxy)-
CAS No: 88605-31-6 Catalog No: AG004AJY MDL No:
Product Description
Catalog Number:
AG004AJY
Chemical Name:
9,10-Anthracenedione, 1,4-diamino-7-chloro-2-(4-fluorophenoxy)-
CAS Number:
88605-31-6
Molecular Formula:
C20H12ClFN2O3
Molecular Weight:
382.7723
IUPAC Name:
1,4-diamino-7-chloro-2-(4-fluorophenoxy)anthracene-9,10-dione
InChI:
InChI=1S/C20H12ClFN2O3/c21-9-1-6-12-13(7-9)20(26)17-16(19(12)25)14(23)8-15(18(17)24)27-11-4-2-10(22)3-5-11/h1-8H,23-24H2
InChI Key:
NERPXCPLJYRAER-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)Oc1cc(N)c2c(c1N)C(=O)c1c(C2=O)ccc(c1)Cl
Properties
Complexity:
598
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.052g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
382.775g/mol
Monoisotopic Mass:
382.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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