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ZINC03000048,,, :Molecular Weight383.43914 [g/mol]Molecular FormulaC

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摘 要:ZINC03000048,,, :Molecular Weight383.43914 [g/mol]Molecular FormulaC25H21NO3XLogP5.5H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count8Tautomer Count2Exact Mass383.152144MonoIsotopic Mass383.152144Topological Polar Surface Area55.4Heavy Atom Count29
[Synonyms]
ZINC03000048


Properties Computed from Structure:Molecular Weight383.43914 [g/mol]Molecular FormulaC25H21NO3XLogP5.5H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count8Tautomer Count2Exact Mass383.152144MonoIsotopic Mass383.152144Topological Polar Surface Area55.4Heavy Atom Count29Formal Charge0Complexity577Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count2Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: phenylmethyl
(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C(=CC2=CC=CC=C2)NC(=O)C=CC3=CC=CC=C3
Isomeric SMILES: C1=CC=C(C=C1)COC(=O)/C(=C/C2=CC=CC=C2)/NC(=O)\C=C\C3=CC=CC=C3
InChI: InChI=1/C25H21NO3/c27-24(17-16-20-10-4-1-5-11-20)26-23(18-21-12-6-2-7-
13-21)25(28)29-19-22-14-8-3-9-15-22/h1-18H,19H2,(H,26,27)/b17-16+,
23-18-/f/h26H


Compound Info:CID: 2296229  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 26 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29792767 - External ID: 1716589
   ZINC ( 1 )
SID: 2709287 - External ID: ZINC03000048

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2709287 - External ID: ZINC03000048

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2296229Molecular Weight383.43914 [g/mol]Molecular FormulaC25H21NO3XLogP5.5H-Bond Donor1H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC03000048,,,   :Molecular Weight383.43914 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight383.43914 [g/mol]
Molecular FormulaC25H21NO3
XLogP5.5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count8
Tautomer Count2
Exact Mass383.152144
MonoIsotopic Mass383.152144
Topological Polar Surface Area55.4
Heavy Atom Count29
Formal Charge0
Complexity577
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count2
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: phenylmethyl
(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C(=CC2=CC=CC=C2)NC(=O)C=CC3=CC=CC=C3
Isomeric SMILES: C1=CC=C(C=C1)COC(=O)/C(=C/C2=CC=CC=C2)/NC(=O)\C=C\C3=CC=CC=C3
InChI: InChI=1/C25H21NO3/c27-24(17-16-20-10-4-1-5-11-20)26-23(18-21-12-6-2-7-
13-21)25(28)29-19-22-14-8-3-9-15-22/h1-18H,19H2,(H,26,27)/b17-16+,
23-18-/f/h26H

 
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