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ZINC05578343,,, :Molecular Weight230.30878 [g/mol]Molecular FormulaC

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摘 要:ZINC05578343,,, :Molecular Weight230.30878 [g/mol]Molecular FormulaC12H12N3S+H-Bond Donor0H-Bond Acceptor2Rotatable Bond Count1Exact Mass230.075193MonoIsotopic Mass230.075193Topological Polar Surface Area21.2Heavy Atom Count16Formal Charge1Complexi
[Synonyms]
ZINC05578343


Properties Computed from Structure:Molecular Weight230.30878 [g/mol]Molecular FormulaC12H12N3S+H-Bond Donor0H-Bond Acceptor2Rotatable Bond Count1Exact Mass230.075193MonoIsotopic Mass230.075193Topological Polar Surface Area21.2Heavy Atom Count16Formal Charge1Complexity255Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2,7-dimethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-7-ium
Canonical SMILES: CC1=NN2C=C([N+](=C2S1)C)C3=CC=CC=C3
InChI: InChI=1/C12H12N3S/c1-9-13-15-8-11(14(2)12(15)16-9)10-6-4-3-5-7-10/h3-8H,
1-2H3/q+1


Compound Info:CID: 2834452  Create Date: 2005-07-28

Similar Compounds: 213 Links


Substance Info:Substances:
    All: 7 Links
    Same structure: 4 Links
    Mixture: 3 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 40226670 - External ID: 2111944
   ZINC ( 1 )
SID: 13033109 - External ID: ZINC05578343

Theoretical Properties: 3 Links
   ChemDB ( 2 )
SID: 7274069 - External ID: 7246198
SID: 7306509 - External ID: 7511642
   ZINC ( 1 )
SID: 13033109 - External ID: ZINC05578343

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2834452Molecular Weight230.30878 [g/mol]Molecular FormulaC12H12N3S+H-Bond Donor0H-Bond Acceptor2  Links
Chemical Structure Search

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[Structure]
ZINC05578343,,,   :Molecular Weight230.30878 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight230.30878 [g/mol]
Molecular FormulaC12H12N3S+
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count1
Exact Mass230.075193
MonoIsotopic Mass230.075193
Topological Polar Surface Area21.2
Heavy Atom Count16
Formal Charge1
Complexity255
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: 2,7-dimethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-7-ium
Canonical SMILES: CC1=NN2C=C([N+](=C2S1)C)C3=CC=CC=C3
InChI: InChI=1/C12H12N3S/c1-9-13-15-8-11(14(2)12(15)16-9)10-6-4-3-5-7-10/h3-8H,
1-2H3/q+1

 
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