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141717-63-7 | 9,10-Anthracenedione, 2-[[(1-phenyl-1H-tetrazol-5-yl)thio]methyl]-
CAS No: 141717-63-7 Catalog No: AG001GX3 MDL No:
Product Description
Catalog Number:
AG001GX3
Chemical Name:
9,10-Anthracenedione, 2-[[(1-phenyl-1H-tetrazol-5-yl)thio]methyl]-
CAS Number:
141717-63-7
Molecular Formula:
C22H14N4O2S
Molecular Weight:
398.4372
IUPAC Name:
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione
InChI:
InChI=1S/C22H14N4O2S/c27-20-16-8-4-5-9-17(16)21(28)19-12-14(10-11-18(19)20)13-29-22-23-24-25-26(22)15-6-2-1-3-7-15/h1-12H,13H2
InChI Key:
IKRYFYYQYVUJKB-UHFFFAOYSA-N
SMILES:
O=C1c2cc(CSc3nnnn3c3ccccc3)ccc2C(=O)c2c1cccc2
Properties
Complexity:
626
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.084g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.44g/mol
Monoisotopic Mass:
398.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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