Molecule

ID:91127

General Information
Structure
MolImage
Molecular Formula
C₈H₆Br₂O₂
Molecular Mass
293.94004
Exact Mass
291.87345343
Charge
0
InChI
InChI=1S/C8H6Br2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
InChIKey
NTQNLWCPZSORSR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(Br)cc(c1)Br
Isomeric Smiles
O=C(Cc1cc(cc(c1)Br)Br)O
Calculated Properties
JChem
Acid pKa
2.429743
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.20735925
LogD (pH = 7.4)
-0.36551178
Log P
3.1484993
Molar Refractivity
52.6112
Polarizability
20.52616
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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