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Oprea1_864976,,, :Molecular Weight442.46812 [g/mol]Molecular Formula

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摘 要:Oprea1_864976,,, :Molecular Weight442.46812 [g/mol]Molecular FormulaC28H18N4O2XLogP4.9H-Bond Donor2H-Bond Acceptor4Rotatable Bond Count5Tautomer Count3Exact Mass442.142976MonoIsotopic Mass442.142976Topological Polar Surface Area106Heavy Atom Count3
[Synonyms]
Oprea1_864976


Properties Computed from Structure:Molecular Weight442.46812 [g/mol]Molecular FormulaC28H18N4O2XLogP4.9H-Bond Donor2H-Bond Acceptor4Rotatable Bond Count5Tautomer Count3Exact Mass442.142976MonoIsotopic Mass442.142976Topological Polar Surface Area106Heavy Atom Count34Formal Charge0Complexity739Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 4-cyano-N-[2-[2-[(4-cyanobenzoyl)amino]phenyl]phenyl]benzamide
Canonical SMILES: C1=CC=C(C(=C1)C2=CC=CC=C2NC(=O)C3=CC=C(C=C3)C#N)NC(=O)C4=CC=C(C=C4)C#N
InChI: InChI=1/C28H18N4O2/c29-17-19-9-13-21(14-10-19)27(33)31-25-7-3-1-5-23(25)
24-6-2-4-8-26(24)32-28(34)22-15-11-20(18-30)12-16-22/h1-16H,(H,31,33)(H,
32,34)/f/h31-32H


Compound Info:CID: 1548594  Create Date: 2005-07-11

Similar Compounds: 172 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   ChemBank ( 1 )
SID: 47980816 - External ID: Oprea1_864976

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID: 32248583 - External ID: 1265647

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 4503506 - External ID: 5642868

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1548594Molecular Weight442.46812 [g/mol]Molecular FormulaC28H18N4O2XLogP4.9H-Bond Donor2H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
Oprea1_864976,,,   :Molecular Weight442.46812 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight442.46812 [g/mol]
Molecular FormulaC28H18N4O2
XLogP4.9
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count3
Exact Mass442.142976
MonoIsotopic Mass442.142976
Topological Polar Surface Area106
Heavy Atom Count34
Formal Charge0
Complexity739
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: 4-cyano-N-[2-[2-[(4-cyanobenzoyl)amino]phenyl]phenyl]benzamide
Canonical SMILES: C1=CC=C(C(=C1)C2=CC=CC=C2NC(=O)C3=CC=C(C=C3)C#N)NC(=O)C4=CC=C(C=C4)C#N
InChI: InChI=1/C28H18N4O2/c29-17-19-9-13-21(14-10-19)27(33)31-25-7-3-1-5-23(25)
24-6-2-4-8-26(24)32-28(34)22-15-11-20(18-30)12-16-22/h1-16H,(H,31,33)(H,
32,34)/f/h31-32H

 
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