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875477-62-6 | 1,2,3-Benzenetriol, 5-[[4-(phenylthio)-2-pyrimidinyl]amino]-
CAS No: 875477-62-6 Catalog No: AG004EZH MDL No:
Product Description
Catalog Number:
AG004EZH
Chemical Name:
1,2,3-Benzenetriol, 5-[[4-(phenylthio)-2-pyrimidinyl]amino]-
CAS Number:
875477-62-6
Molecular Formula:
C16H13N3O3S
Molecular Weight:
327.3577
IUPAC Name:
5-[(4-phenylsulfanylpyrimidin-2-yl)amino]benzene-1,2,3-triol
InChI:
InChI=1S/C16H13N3O3S/c20-12-8-10(9-13(21)15(12)22)18-16-17-7-6-14(19-16)23-11-4-2-1-3-5-11/h1-9,20-22H,(H,17,18,19)
InChI Key:
YYBRLFQVGVQXLA-UHFFFAOYSA-N
SMILES:
Oc1cc(Nc2nccc(n2)Sc2ccccc2)cc(c1O)O
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.068g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
327.358g/mol
Monoisotopic Mass:
327.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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