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ZINC00129590 - Compound Summary (CID 723899)

Depositor-Supplied Synonyms: (Total: 2)
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ZINC00129590
CID723899


Properties Computed from Structure:
Molecular Weight305.16652 [g/mol]
Molecular FormulaC15H13BrO2
XLogP34.7
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass304.009892
MonoIsotopic Mass304.009892
Topological Polar Surface Area26.3
Heavy Atom Count18
Formal Charge0
Complexity274
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: (2,6-dimethylphenyl) 4-bromobenzoate
Canonical SMILES: CC1=C(C(=CC=C1)C)OC(=O)C2=CC=C(C=C2)Br
InChI: InChI=1S/C15H13BrO2/c1-10-4-3-5-11(2)14(10)18-15(17)12-6-8-13(16)9-7-12/
h3-9H,1-2H3
InChIKey: MRDMRMRACUFTMI-UHFFFAOYSA-N


Compound Information:
CID 723899   
Create Date: 2005-07-08


Similar Compounds: 117 Links
Similar Conformers: 3414 Links    View Conformers


Substance Information:
Substances: 6 Links

Category: [for same structure substances]
Biological Properties: 2 Links
   DiscoveryGate ( 1 )
SID 9304114 - External ID: 723899
   NextBio ( 1 )
SID 51723308 - External ID: 723899

Physical Properties: 1 Link
   ChemExper Chemical Directory ( 1 )

Substance Vendors: 3 Links
   ChemExper Chemical Directory ( 1 )
   ChemSpider ( 1 )
SID 35400834 - External ID: 632028
   ZINC ( 1 )
SID 939173 - External ID: ZINC00129590

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 5659018 - External ID: 4146406
   ZINC ( 1 )
SID 939173 - External ID: ZINC00129590
     

2D

3D
Compound ID723899
Molecular Weight305.16652 [g/mol]
Molecular FormulaC15H13BrO2
XLogP34.7
H-Bond Donor0
H-Bond Acceptor2


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