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ZINC03545025 [2-[(2-chloro-5-methylsulfonylphenyl)amino]-2-oxoethyl],5

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摘 要:ZINC03545025 [2-[(2-chloro-5-methylsulfonylphenyl)amino]-2-oxoethyl],5-nitrofuran-2-carboxylate,Canonical SMILES: CS(=O)(=O)C1=CC(=C(C=C1)Cl)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-],InChI: InChI=1/C14H11ClN2O8S/c1-26(22,,23)8-2-3-9(15)10(6-8)16-12(18)7-2
[Synonyms]
ZINC03545025
[Structure]
ZINC03545025 [2-[(2-chloro-5-methylsulfonylphenyl)amino]-2-oxoethyl],5

[ Properties Computed from Structure]
Molecular Weight402.76374 [g/mol]
Molecular FormulaC14H11ClN2O8S
XLogP1.6
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count2
Exact Mass401.992464
MonoIsotopic Mass401.992464
Topological Polar Surface Area146
Heavy Atom Count26
Formal Charge0
Complexity659
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-[(2-chloro-5-methylsulfonylphenyl)amino]-2-oxoethyl]
5-nitrofuran-2-carboxylate
Canonical SMILES: CS(=O)(=O)C1=CC(=C(C=C1)Cl)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI: InChI=1/C14H11ClN2O8S/c1-26(22,
23)8-2-3-9(15)10(6-8)16-12(18)7-24-14(19)11-4-5-13(25-11)17(20)21/h2-6H,
7H2,1H3,(H,16,18)/f/h16H

 
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