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MLS000081615,SMR000043222, 1-(furan-2-ylmethylideneamino)-3-phenylsulf

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摘 要:MLS000081615,SMR000043222, 1-(furan-2-ylmethylideneamino)-3-phenylsulfonylpyrrolo[4,,5-b]quinoxalin-2-amine,Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)N=CC5=CC=CO5)N,InChI: InChI=1/C21H15N5O3S/c22-20-19(30(27,,28)15-8-2-1-3-9
[Synonyms]
MLS000081615
SMR000043222

[Structure]
MLS000081615,SMR000043222, 1-(furan-2-ylmethylideneamino)-3-phenylsulf

[ Properties Computed from Structure]
Molecular Weight417.4405 [g/mol]
Molecular FormulaC21H15N5O3S
XLogP4.3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count4
Tautomer Count3
Exact Mass417.08956
MonoIsotopic Mass417.08956
Topological Polar Surface Area116
Heavy Atom Count30
Formal Charge0
Complexity735
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-(furan-2-ylmethylideneamino)-3-phenylsulfonylpyrrolo[4,
5-b]quinoxalin-2-amine
Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)N=CC5=CC=CO5)N
InChI: InChI=1/C21H15N5O3S/c22-20-19(30(27,
28)15-8-2-1-3-9-15)18-21(25-17-11-5-4-10-16(17)24-18)26(20)23-13-14-7-6-
12-29-14/h1-13H,22H2

 
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