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Oprea1_112356,,, :Molecular Weight336.34134 [g/mol]Molecular Formula

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摘 要:Oprea1_112356,,, :Molecular Weight336.34134 [g/mol]Molecular FormulaC19H16N2O4XLogP2.6H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count4Tautomer Count3Exact Mass336.111007MonoIsotopic Mass336.111007Topological Polar Surface Area83.6Heavy Atom Count
[Synonyms]
Oprea1_112356


Properties Computed from Structure:Molecular Weight336.34134 [g/mol]Molecular FormulaC19H16N2O4XLogP2.6H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count4Tautomer Count3Exact Mass336.111007MonoIsotopic Mass336.111007Topological Polar Surface Area83.6Heavy Atom Count25Formal Charge0Complexity576Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count1Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 5-(benzoyl)-5-ethyl-1-phenyl-1,3-diazinane-2,4,6-trione
Canonical SMILES: CCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
InChI: InChI=1/C19H16N2O4/c1-2-19(15(22)13-9-5-3-6-10-13)16(23)20-18(25)21(17
(19)24)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,20,23,25)/f/h20H


Compound Info:CID: 2851719  Create Date: 2005-07-29

Similar Compounds: 14 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   ChemBank ( 1 )
SID: 47529168 - External ID: Oprea1_112356

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID: 40819118 - External ID: 2127725

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 4424160 - External ID: 4222269

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2851719Molecular Weight336.34134 [g/mol]Molecular FormulaC19H16N2O4XLogP2.6H-Bond Donor1H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
Oprea1_112356,,,   :Molecular Weight336.34134 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight336.34134 [g/mol]
Molecular FormulaC19H16N2O4
XLogP2.6
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count3
Exact Mass336.111007
MonoIsotopic Mass336.111007
Topological Polar Surface Area83.6
Heavy Atom Count25
Formal Charge0
Complexity576
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-(benzoyl)-5-ethyl-1-phenyl-1,3-diazinane-2,4,6-trione
Canonical SMILES: CCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
InChI: InChI=1/C19H16N2O4/c1-2-19(15(22)13-9-5-3-6-10-13)16(23)20-18(25)21(17
(19)24)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,20,23,25)/f/h20H

 
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