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88605-81-6 | 9,10-Anthracenedione, 1,4-diamino-6-chloro-2-[(2-phenylethyl)thio]-
CAS No: 88605-81-6 Catalog No: AG004CBK MDL No:
Product Description
Catalog Number:
AG004CBK
Chemical Name:
9,10-Anthracenedione, 1,4-diamino-6-chloro-2-[(2-phenylethyl)thio]-
CAS Number:
88605-81-6
Molecular Formula:
C22H17ClN2O2S
Molecular Weight:
408.9006
IUPAC Name:
1,4-diamino-6-chloro-2-(2-phenylethylsulfanyl)anthracene-9,10-dione
InChI:
InChI=1S/C22H17ClN2O2S/c23-13-6-7-14-15(10-13)22(27)18-16(24)11-17(20(25)19(18)21(14)26)28-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9,24-25H2
InChI Key:
GRFAVXFBBRBEBU-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)C(=O)c1c(C2=O)c(N)c(cc1N)SCCc1ccccc1
Properties
Complexity:
597
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.07g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
408.9g/mol
Monoisotopic Mass:
408.07g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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