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ZINC02982169,,, :Molecular Weight370.82946 [g/mol]Molecular FormulaC

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摘 要:ZINC02982169,,, :Molecular Weight370.82946 [g/mol]Molecular FormulaC20H19ClN2O3XLogP4.1H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count7Tautomer Count4Exact Mass370.10842MonoIsotopic Mass370.10842Topological Polar Surface Area67.4Heavy Atom Count2
[Synonyms]
ZINC02982169


Properties Computed from Structure:Molecular Weight370.82946 [g/mol]Molecular FormulaC20H19ClN2O3XLogP4.1H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count7Tautomer Count4Exact Mass370.10842MonoIsotopic Mass370.10842Topological Polar Surface Area67.4Heavy Atom Count26Formal Charge0Complexity527Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-chloro-N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-
2-yl]benzamide
Canonical SMILES: COC1=CC=C(C=C1)C=C(C(=O)NCC=C)NC(=O)C2=CC=CC=C2Cl
Isomeric SMILES: COC1=CC=C(C=C1)\C=C(\C(=O)NCC=C)/NC(=O)C2=CC=CC=C2Cl
InChI: InChI=1/C20H19ClN2O3/c1-3-12-22-20(25)18(13-14-8-10-15(26-2)11-9-14)23-
19(24)16-6-4-5-7-17(16)21/h3-11,13H,1,12H2,2H3,(H,22,25)(H,23,
24)/b18-13-/f/h22-23H


Compound Info:CID: 2281610  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 329 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29781680 - External ID: 1705500
   ZINC ( 1 )
SID: 2693463 - External ID: ZINC02982169

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2693463 - External ID: ZINC02982169

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2281610Molecular Weight370.82946 [g/mol]Molecular FormulaC20H19ClN2O3XLogP4.1H-Bond Donor2H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02982169,,,   :Molecular Weight370.82946 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight370.82946 [g/mol]
Molecular FormulaC20H19ClN2O3
XLogP4.1
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass370.10842
MonoIsotopic Mass370.10842
Topological Polar Surface Area67.4
Heavy Atom Count26
Formal Charge0
Complexity527
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-chloro-N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-
2-yl]benzamide
Canonical SMILES: COC1=CC=C(C=C1)C=C(C(=O)NCC=C)NC(=O)C2=CC=CC=C2Cl
Isomeric SMILES: COC1=CC=C(C=C1)\C=C(\C(=O)NCC=C)/NC(=O)C2=CC=CC=C2Cl
InChI: InChI=1/C20H19ClN2O3/c1-3-12-22-20(25)18(13-14-8-10-15(26-2)11-9-14)23-
19(24)16-6-4-5-7-17(16)21/h3-11,13H,1,12H2,2H3,(H,22,25)(H,23,
24)/b18-13-/f/h22-23H

 
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