Molecule

ID:44228

General Information
Structure
MolImage
Molecular Formula
C₈H₆Br₂O₃
Molecular Mass
309.93944
Exact Mass
307.86836805
Charge
0
InChI
InChI=1S/C8H6Br2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKey
GDGFGZWIQSUSAX-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)cc(cc1C(=O)O)Br
Isomeric Smiles
c1(c(c(cc(c1)Br)Br)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4271898
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9491109
LogD (pH = 7.4)
-0.38521832
Log P
3.0106628
Molar Refractivity
55.023
Polarizability
21.303818
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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