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ZINC03235594,,, :Molecular Weight365.34633 [g/mol]Molecular FormulaC

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摘 要:ZINC03235594,,, :Molecular Weight365.34633 [g/mol]Molecular FormulaC19H18F3NO3XLogP4.2H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count7Tautomer Count2Exact Mass365.123878MonoIsotopic Mass365.123878Topological Polar Surface Area55.4Heavy Atom Count
[Synonyms]
ZINC03235594


Properties Computed from Structure:Molecular Weight365.34633 [g/mol]Molecular FormulaC19H18F3NO3XLogP4.2H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count7Tautomer Count2Exact Mass365.123878MonoIsotopic Mass365.123878Topological Polar Surface Area55.4Heavy Atom Count26Formal Charge0Complexity475Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [2-oxo-2-[[3-(trifluoromethyl)phenyl]amino]ethyl] (2S)-2-phenylbutanoate
Canonical SMILES: CCC(C1=CC=CC=C1)C(=O)OCC(=O)NC2=CC=CC(=C2)C(F)(F)F
Isomeric SMILES: CC[C@@H](C1=CC=CC=C1)C(=O)OCC(=O)NC2=CC=CC(=C2)C(F)(F)F
InChI: InChI=1/C19H18F3NO3/c1-2-16(13-7-4-3-5-8-13)18(25)26-12-17(24)23-15-10-
6-9-14(11-15)19(20,21)22/h3-11,16H,2,12H2,1H3,(H,23,
24)/t16-/m0/s1/f/h23H


Compound Info:CID: 2353419  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 1239 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30440436 - External ID: 1757926
   ZINC ( 1 )
SID: 2767571 - External ID: ZINC03235594

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2767571 - External ID: ZINC03235594

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2353419Molecular Weight365.34633 [g/mol]Molecular FormulaC19H18F3NO3XLogP4.2H-Bond Donor1H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ZINC03235594,,,   :Molecular Weight365.34633 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight365.34633 [g/mol]
Molecular FormulaC19H18F3NO3
XLogP4.2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass365.123878
MonoIsotopic Mass365.123878
Topological Polar Surface Area55.4
Heavy Atom Count26
Formal Charge0
Complexity475
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: [2-oxo-2-[[3-(trifluoromethyl)phenyl]amino]ethyl] (2S)-2-phenylbutanoate
Canonical SMILES: CCC(C1=CC=CC=C1)C(=O)OCC(=O)NC2=CC=CC(=C2)C(F)(F)F
Isomeric SMILES: CC[C@@H](C1=CC=CC=C1)C(=O)OCC(=O)NC2=CC=CC(=C2)C(F)(F)F
InChI: InChI=1/C19H18F3NO3/c1-2-16(13-7-4-3-5-8-13)18(25)26-12-17(24)23-15-10-
6-9-14(11-15)19(20,21)22/h3-11,16H,2,12H2,1H3,(H,23,
24)/t16-/m0/s1/f/h23H

 
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