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88605-35-0 | 9,10-Anthracenedione, 1,4-diamino-7-chloro-2-[4-(methylthio)phenoxy]-
CAS No: 88605-35-0 Catalog No: AG004AV8 MDL No:
Product Description
Catalog Number:
AG004AV8
Chemical Name:
9,10-Anthracenedione, 1,4-diamino-7-chloro-2-[4-(methylthio)phenoxy]-
CAS Number:
88605-35-0
Molecular Formula:
C21H15ClN2O3S
Molecular Weight:
410.8734
IUPAC Name:
1,4-diamino-7-chloro-2-(4-methylsulfanylphenoxy)anthracene-9,10-dione
InChI:
InChI=1S/C21H15ClN2O3S/c1-28-12-5-3-11(4-6-12)27-16-9-15(23)17-18(19(16)24)21(26)14-8-10(22)2-7-13(14)20(17)25/h2-9H,23-24H2,1H3
InChI Key:
CVADZFMCXINLSQ-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1)Oc1cc(N)c2c(c1N)C(=O)c1c(C2=O)ccc(c1)Cl
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.049g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
410.872g/mol
Monoisotopic Mass:
410.049g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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