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ZINC02644269,,, :Molecular Weight467.328663 [g/mol]Molecular Formula

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摘 要:ZINC02644269,,, :Molecular Weight467.328663 [g/mol]Molecular FormulaC21H24BrFN2O4XLogP4.8H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count6Tautomer Count4Exact Mass466.090348MonoIsotopic Mass466.090348Topological Polar Surface Area84.5Heavy Atom Co
[Synonyms]
ZINC02644269


Properties Computed from Structure:Molecular Weight467.328663 [g/mol]Molecular FormulaC21H24BrFN2O4XLogP4.8H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count6Tautomer Count4Exact Mass466.090348MonoIsotopic Mass466.090348Topological Polar Surface Area84.5Heavy Atom Count29Formal Charge0Complexity674Isotope Atom Count0Defined Atom StereoCenter Count2Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl]
2-[(5S,7R)-3-bromo-1-adamantyl]acetate
Canonical SMILES: C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)OCC(=O)NNC(=O)C4=CC=CC=C4F
Isomeric SMILES: C1[C@H]2CC3(C[C@@H]1CC(C2)(C3)Br)CC(=O)OCC(=O)NNC(=O)C4=CC=CC=C4F
InChI: InChI=1/C21H24BrFN2O4/c22-21-8-13-5-14(9-21)7-20(6-13,
12-21)10-18(27)29-11-17(26)24-25-19(28)15-3-1-2-4-16(15)23/h1-4,13-14H,
5-12H2,(H,24,26)(H,25,28)/t13-,14+,20?,21?/f/h24-25H


Compound Info:CID: 2107186  Create Date: 2005-07-14
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 19 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 37075046 - External ID: 1579593
   ZINC ( 1 )
SID: 2512263 - External ID: ZINC02644269

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2512263 - External ID: ZINC02644269

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2107186Molecular Weight467.328663 [g/mol]Molecular FormulaC21H24BrFN2O4XLogP4.8H-Bond Donor2H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
ZINC02644269,,,   :Molecular Weight467.328663 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight467.328663 [g/mol]
Molecular FormulaC21H24BrFN2O4
XLogP4.8
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count4
Exact Mass466.090348
MonoIsotopic Mass466.090348
Topological Polar Surface Area84.5
Heavy Atom Count29
Formal Charge0
Complexity674
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl]
2-[(5S,7R)-3-bromo-1-adamantyl]acetate
Canonical SMILES: C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)OCC(=O)NNC(=O)C4=CC=CC=C4F
Isomeric SMILES: C1[C@H]2CC3(C[C@@H]1CC(C2)(C3)Br)CC(=O)OCC(=O)NNC(=O)C4=CC=CC=C4F
InChI: InChI=1/C21H24BrFN2O4/c22-21-8-13-5-14(9-21)7-20(6-13,
12-21)10-18(27)29-11-17(26)24-25-19(28)15-3-1-2-4-16(15)23/h1-4,13-14H,
5-12H2,(H,24,26)(H,25,28)/t13-,14+,20?,21?/f/h24-25H

 
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