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ZINC04819713,,, :Molecular Weight403.70908 [g/mol]Molecular FormulaC

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摘 要:ZINC04819713,,, :Molecular Weight403.70908 [g/mol]Molecular FormulaC13H17Cl3N2O4SXLogP2.2H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count6Tautomer Count2Exact Mass401.997461MonoIsotopic Mass401.997461Topological Polar Surface Area75.7Heavy Atom Co
[Synonyms]
ZINC04819713


Properties Computed from Structure:Molecular Weight403.70908 [g/mol]Molecular FormulaC13H17Cl3N2O4SXLogP2.2H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count6Tautomer Count2Exact Mass401.997461MonoIsotopic Mass401.997461Topological Polar Surface Area75.7Heavy Atom Count23Formal Charge0Complexity500Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2,2,2-trichloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
Canonical SMILES: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC)NC(=O)C(Cl)(Cl)Cl
InChI: InChI=1/C13H17Cl3N2O4S/c1-4-18(5-2)23(20,
21)9-6-7-11(22-3)10(8-9)17-12(19)13(14,15)16/h6-8H,4-5H2,1-3H3,(H,17,
19)/f/h17H


Compound Info:CID: 2915575  Create Date: 2005-07-29

Similar Compounds: 237 Links


Substance Info:Substances: 5 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 8919372 - External ID: 2915575

Substance Vendors: 3 Links
   ChemBridge ( 1 )
SID: 3516327 - External ID: 6834893
   ChemSpider ( 1 )
SID: 34483884 - External ID: 2189246
   ZINC ( 1 )
SID: 12594083 - External ID: ZINC04819713

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 5307296 - External ID: 4398497
   ZINC ( 1 )
SID: 12594083 - External ID: ZINC04819713

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2915575Molecular Weight403.70908 [g/mol]Molecular FormulaC13H17Cl3N2O4SXLogP2.2H-Bond Donor1H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
ZINC04819713,,,   :Molecular Weight403.70908 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight403.70908 [g/mol]
Molecular FormulaC13H17Cl3N2O4S
XLogP2.2
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass401.997461
MonoIsotopic Mass401.997461
Topological Polar Surface Area75.7
Heavy Atom Count23
Formal Charge0
Complexity500
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: 2,2,2-trichloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
Canonical SMILES: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC)NC(=O)C(Cl)(Cl)Cl
InChI: InChI=1/C13H17Cl3N2O4S/c1-4-18(5-2)23(20,
21)9-6-7-11(22-3)10(8-9)17-12(19)13(14,15)16/h6-8H,4-5H2,1-3H3,(H,17,
19)/f/h17H

 
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