Molecule

ID:21704

General Information
Structure
MolImage
Molecular Formula
C₉H₈Br₂O₃
Molecular Mass
323.96602
Exact Mass
321.88401812
Charge
0
InChI
InChI=1S/C9H8Br2O3/c1-5-2-6(10)3-7(11)9(5)14-4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKey
ONPBJJDXODEHDD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1c(C)cc(cc1Br)Br
Isomeric Smiles
c1(c(cc(cc1C)Br)Br)OCC(=O)O
Calculated Properties
JChem
Acid pKa
2.146111
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.21245694
LogD (pH = 7.4)
-0.17687033
Log P
3.3444846
Molar Refractivity
58.8926
Polarizability
23.031384
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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