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89227-06-5 | 1,4-Naphthalenedione, 2,3-dimethoxy-5-(4-pyridinylthio)-
CAS No: 89227-06-5 Catalog No: AG0044LJ MDL No:
Product Description
Catalog Number:
AG0044LJ
Chemical Name:
1,4-Naphthalenedione, 2,3-dimethoxy-5-(4-pyridinylthio)-
CAS Number:
89227-06-5
Molecular Formula:
C17H13NO4S
Molecular Weight:
327.3544
IUPAC Name:
2,3-dimethoxy-5-pyridin-4-ylsulfanylnaphthalene-1,4-dione
InChI:
InChI=1S/C17H13NO4S/c1-21-16-14(19)11-4-3-5-12(13(11)15(20)17(16)22-2)23-10-6-8-18-9-7-10/h3-9H,1-2H3
InChI Key:
AZRPMEJXJHOLFT-UHFFFAOYSA-N
SMILES:
COC1=C(OC)C(=O)c2c(C1=O)c(ccc2)Sc1ccncc1
Properties
Complexity:
513
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.057g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
327.354g/mol
Monoisotopic Mass:
327.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
90.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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