Molecule

ID:21701

General Information
Structure
MolImage
Molecular Formula
C₈H₆Br₂O₃
Molecular Mass
309.93944
Exact Mass
307.86836805
Charge
0
InChI
InChI=1S/C8H6Br2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
LIIAWXHMVYLFGT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1Br)Br
Isomeric Smiles
c1(cc(ccc1OCC(=O)O)Br)Br
Calculated Properties
JChem
Acid pKa
1.9609675
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4022565
LogD (pH = 7.4)
-0.6930904
Log P
2.831063
Molar Refractivity
53.8514
Polarizability
21.325891
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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