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ZINC02950122,,, :Molecular Weight290.27136 [g/mol]Molecular FormulaC

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摘 要:ZINC02950122,,, :Molecular Weight290.27136 [g/mol]Molecular FormulaC14H14N2O5XLogP0.7H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count4Tautomer Count5Exact Mass290.090272MonoIsotopic Mass290.090272Topological Polar Surface Area93.7Heavy Atom Count2
[Synonyms]
ZINC02950122


Properties Computed from Structure:Molecular Weight290.27136 [g/mol]Molecular FormulaC14H14N2O5XLogP0.7H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count4Tautomer Count5Exact Mass290.090272MonoIsotopic Mass290.090272Topological Polar Surface Area93.7Heavy Atom Count21Formal Charge0Complexity452Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
Canonical SMILES: CCOC1=C(C=CC(=C1)C=C2C(=O)NC(=O)NC2=O)OC
InChI: InChI=1/C14H14N2O5/c1-3-21-11-7-8(4-5-10(11)20-2)6-9-12(17)15-14(19)16-
13(9)18/h4-7H,3H2,1-2H3,(H2,15,16,17,18,19)/f/h15-16H


Compound Info:CID: 2268099  Create Date: 2005-07-15

Similar Compounds: 310 Links


Substance Info:Substances: 5 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 8986342 - External ID: 2268099

Substance Vendors: 3 Links
   ChemBridge ( 1 )
SID: 3432353 - External ID: 6094276
   ChemSpider ( 1 )
SID: 33034817 - External ID: 1695513
   ZINC ( 1 )
SID: 2678204 - External ID: ZINC02950122

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 5129568 - External ID: 4345553
   ZINC ( 1 )
SID: 2678204 - External ID: ZINC02950122

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2268099Molecular Weight290.27136 [g/mol]Molecular FormulaC14H14N2O5XLogP0.7H-Bond Donor2H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
ZINC02950122,,,   :Molecular Weight290.27136 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight290.27136 [g/mol]
Molecular FormulaC14H14N2O5
XLogP0.7
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count5
Exact Mass290.090272
MonoIsotopic Mass290.090272
Topological Polar Surface Area93.7
Heavy Atom Count21
Formal Charge0
Complexity452
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: 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
Canonical SMILES: CCOC1=C(C=CC(=C1)C=C2C(=O)NC(=O)NC2=O)OC
InChI: InChI=1/C14H14N2O5/c1-3-21-11-7-8(4-5-10(11)20-2)6-9-12(17)15-14(19)16-
13(9)18/h4-7H,3H2,1-2H3,(H2,15,16,17,18,19)/f/h15-16H

 
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