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百家了庄闲技巧赌必胜报道ZINC04754365,,, :Molecular Weight398.92894 [g/mol]Molecular FormulaC_百家了庄闲技巧赌必胜官网资讯

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摘 要:ZINC04754365,,, :Molecular Weight398.92894 [g/mol]Molecular FormulaC21H21ClN3OS+H-Bond Donor1H-Bond Acceptor2Rotatable Bond Count4Exact Mass398.109386MonoIsotopic Mass398.109386Topological Polar Surface Area37.1Heavy Atom Count27Formal Charge1Compl
[Synonyms]
ZINC04754365


Properties Computed from Structure:Molecular Weight398.92894 [g/mol]Molecular FormulaC21H21ClN3OS+H-Bond Donor1H-Bond Acceptor2Rotatable Bond Count4Exact Mass398.109386MonoIsotopic Mass398.109386Topological Polar Surface Area37.1Heavy Atom Count27Formal Charge1Complexity586Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (5E)-5-[(4-chlorophenyl)methylidene]-2-[4-(phenylmethyl)piperazin-4-ium-
1-yl]-1,3-thiazol-4-one
Canonical SMILES: C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=O)C(=CC4=CC=C(C=C4)Cl)S3
Isomeric SMILES: C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=O)/C(=C\C4=CC=C(C=C4)Cl)/S3
InChI: InChI=1/C21H20ClN3OS/c22-18-8-6-16(7-9-18)14-19-20(26)23-21(27-19)25-12-
10-24(11-13-25)15-17-4-2-1-3-5-17/h1-9,14H,10-13,
15H2/p+1/b19-14+/fC21H21ClN3OS/h24H/q+1


Compound Info:CID: 1927322  Create Date: 2005-07-13Parent CID: 1927323
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 23 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 35854311 - External ID: 1479586
   ZINC ( 1 )
SID: 12560680 - External ID: ZINC04754365

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 12560680 - External ID: ZINC04754365

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1927322Molecular Weight398.92894 [g/mol]Molecular FormulaC21H21ClN3OS+H-Bond Donor1H-Bond Acceptor2  Links
Chemical Structure Search

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[Structure]
ZINC04754365,,,   :Molecular Weight398.92894 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight398.92894 [g/mol]
Molecular FormulaC21H21ClN3OS+
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count4
Exact Mass398.109386
MonoIsotopic Mass398.109386
Topological Polar Surface Area37.1
Heavy Atom Count27
Formal Charge1
Complexity586
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5E)-5-[(4-chlorophenyl)methylidene]-2-[4-(phenylmethyl)piperazin-4-ium-
1-yl]-1,3-thiazol-4-one
Canonical SMILES: C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=O)C(=CC4=CC=C(C=C4)Cl)S3
Isomeric SMILES: C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=O)/C(=C\C4=CC=C(C=C4)Cl)/S3
InChI: InChI=1/C21H20ClN3OS/c22-18-8-6-16(7-9-18)14-19-20(26)23-21(27-19)25-12-
10-24(11-13-25)15-17-4-2-1-3-5-17/h1-9,14H,10-13,
15H2/p+1/b19-14+/fC21H21ClN3OS/h24H/q+1

 
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