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Oprea1_516014,,, :Molecular Weight329.8239 [g/mol]Molecular FormulaC

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摘 要:Oprea1_516014,,, :Molecular Weight329.8239 [g/mol]Molecular FormulaC18H20ClN3OXLogP3.2H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count4Tautomer Count2Exact Mass329.12949MonoIsotopic Mass329.12949Topological Polar Surface Area35.6Heavy Atom Count23
[Synonyms]
Oprea1_516014


Properties Computed from Structure:Molecular Weight329.8239 [g/mol]Molecular FormulaC18H20ClN3OXLogP3.2H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count4Tautomer Count2Exact Mass329.12949MonoIsotopic Mass329.12949Topological Polar Surface Area35.6Heavy Atom Count23Formal Charge0Complexity379Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]benzamide
Canonical SMILES: C1CN(CCN1CC2=CC=CC=C2Cl)NC(=O)C3=CC=CC=C3
InChI: InChI=1/C18H20ClN3O/c19-17-9-5-4-8-16(17)14-21-10-12-22(13-11-21)20-18
(23)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,23)/f/h20H


Compound Info:CID: 2321949  Create Date: 2005-07-15

Similar Compounds: 52 Links


Substance Info:Substances:
    All: 6 Links
    Same structure: 3 Links
    Mixture: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   ChemBank ( 1 )
SID: 47625475 - External ID: Oprea1_516014

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID: 30004452 - External ID: 1735035

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 6863209 - External ID: 6547882

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2321949Molecular Weight329.8239 [g/mol]Molecular FormulaC18H20ClN3OXLogP3.2H-Bond Donor1H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
Oprea1_516014,,,   :Molecular Weight329.8239 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight329.8239 [g/mol]
Molecular FormulaC18H20ClN3O
XLogP3.2
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass329.12949
MonoIsotopic Mass329.12949
Topological Polar Surface Area35.6
Heavy Atom Count23
Formal Charge0
Complexity379
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: N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]benzamide
Canonical SMILES: C1CN(CCN1CC2=CC=CC=C2Cl)NC(=O)C3=CC=CC=C3
InChI: InChI=1/C18H20ClN3O/c19-17-9-5-4-8-16(17)14-21-10-12-22(13-11-21)20-18
(23)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,23)/f/h20H

 
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