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ZINC03238191,,, :Molecular Weight329.3257 [g/mol]Molecular FormulaC1

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摘 要:ZINC03238191,,, :Molecular Weight329.3257 [g/mol]Molecular FormulaC13H15NO7S-2H-Bond Donor1H-Bond Acceptor8Rotatable Bond Count7Exact Mass329.056923MonoIsotopic Mass329.056923Topological Polar Surface Area136Heavy Atom Count22Formal Charge-2Complex
[Synonyms]
ZINC03238191


Properties Computed from Structure:Molecular Weight329.3257 [g/mol]Molecular FormulaC13H15NO7S-2H-Bond Donor1H-Bond Acceptor8Rotatable Bond Count7Exact Mass329.056923MonoIsotopic Mass329.056923Topological Polar Surface Area136Heavy Atom Count22Formal Charge-2Complexity474Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-methoxy-5-[(5-oxido-5-oxopentyl)sulfamoyl]benzoate
Canonical SMILES: COC1=C(C=C(C=C1)S(=O)(=O)NCCCCC(=O)[O-])C(=O)[O-]
InChI: InChI=1/C13H17NO7S/c1-21-11-6-5-9(8-10(11)13(17)18)22(19,
20)14-7-3-2-4-12(15)16/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)(H,17,
18)/p-2/fC13H15NO7S/q-2


Compound Info:CID: 2355943  Create Date: 2005-07-15Parent CID: 2355944

Similar Compounds: 39 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30442327 - External ID: 1759817
   ZINC ( 1 )
SID: 2770139 - External ID: ZINC03238191

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2770139 - External ID: ZINC03238191

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2355943Molecular Weight329.3257 [g/mol]Molecular FormulaC13H15NO7S-2H-Bond Donor1H-Bond Acceptor8  Links
Chemical Structure Search

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[Structure]
ZINC03238191,,,   :Molecular Weight329.3257 [g/mol]Molecular FormulaC1

[ Properties Computed from Structure]
Molecular Weight329.3257 [g/mol]
Molecular FormulaC13H15NO7S-2
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count7
Exact Mass329.056923
MonoIsotopic Mass329.056923
Topological Polar Surface Area136
Heavy Atom Count22
Formal Charge-2
Complexity474
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-methoxy-5-[(5-oxido-5-oxopentyl)sulfamoyl]benzoate
Canonical SMILES: COC1=C(C=C(C=C1)S(=O)(=O)NCCCCC(=O)[O-])C(=O)[O-]
InChI: InChI=1/C13H17NO7S/c1-21-11-6-5-9(8-10(11)13(17)18)22(19,
20)14-7-3-2-4-12(15)16/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)(H,17,
18)/p-2/fC13H15NO7S/q-2

 
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