Molecule

ID:61701

General Information
Structure
MolImage
Molecular Formula
C₈H₆Br₂O₂
Molecular Mass
293.94004
Exact Mass
291.87345343
Charge
0
InChI
InChI=1S/C8H6Br2O2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
NKZKFWYEXDBOTP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(Br)ccc1Br
Isomeric Smiles
C(=O)(Cc1c(ccc(c1)Br)Br)O
Calculated Properties
JChem
Acid pKa
2.3952875
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.1820797
LogD (pH = 7.4)
-0.36667144
Log P
3.1484993
Molar Refractivity
52.6112
Polarizability
20.526646
Polar Surface Area
37.3
Rotatable Bonds
2
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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