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ZINC02743491,,, :Molecular Weight235.32204 [g/mol]Molecular FormulaC

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摘 要:ZINC02743491,,, :Molecular Weight235.32204 [g/mol]Molecular FormulaC14H21NO2XLogP2.2H-Bond Donor1H-Bond Acceptor2Rotatable Bond Count7Tautomer Count2Exact Mass235.157229MonoIsotopic Mass235.157229Topological Polar Surface Area38.3Heavy Atom Count17
[Synonyms]
ZINC02743491


Properties Computed from Structure:Molecular Weight235.32204 [g/mol]Molecular FormulaC14H21NO2XLogP2.2H-Bond Donor1H-Bond Acceptor2Rotatable Bond Count7Tautomer Count2Exact Mass235.157229MonoIsotopic Mass235.157229Topological Polar Surface Area38.3Heavy Atom Count17Formal Charge0Complexity212Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-[(2R)-1-methoxypropan-2-yl]-4-phenylbutanamide
Canonical SMILES: CC(COC)NC(=O)CCCC1=CC=CC=C1
Isomeric SMILES: C[C@H](COC)NC(=O)CCCC1=CC=CC=C1
InChI: InChI=1/C14H21NO2/c1-12(11-17-2)15-14(16)10-6-9-13-7-4-3-5-8-13/h3-5,
7-8,12H,6,9-11H2,1-2H3,(H,15,16)/t12-/m1/s1/f/h15H


Compound Info:CID: 2164639  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 189 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29420001 - External ID: 1619024
   ZINC ( 1 )
SID: 2568262 - External ID: ZINC02743491

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2568262 - External ID: ZINC02743491

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2164639Molecular Weight235.32204 [g/mol]Molecular FormulaC14H21NO2XLogP2.2H-Bond Donor1H-Bond Acceptor2  Links
Chemical Structure Search

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[Structure]
ZINC02743491,,,   :Molecular Weight235.32204 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight235.32204 [g/mol]
Molecular FormulaC14H21NO2
XLogP2.2
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count7
Tautomer Count2
Exact Mass235.157229
MonoIsotopic Mass235.157229
Topological Polar Surface Area38.3
Heavy Atom Count17
Formal Charge0
Complexity212
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(2R)-1-methoxypropan-2-yl]-4-phenylbutanamide
Canonical SMILES: CC(COC)NC(=O)CCCC1=CC=CC=C1
Isomeric SMILES: C[C@H](COC)NC(=O)CCCC1=CC=CC=C1
InChI: InChI=1/C14H21NO2/c1-12(11-17-2)15-14(16)10-6-9-13-7-4-3-5-8-13/h3-5,
7-8,12H,6,9-11H2,1-2H3,(H,15,16)/t12-/m1/s1/f/h15H

 
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