Molecule

ID:87119

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀Br₂O₂
Molecular Mass
321.9932
Exact Mass
319.90475356
Charge
0
InChI
InChI=1S/C10H10Br2O2/c1-6-2-4-7(5-3-6)8(11)9(12)10(13)14/h2-5,8-9H,1H3,(H,13,14)
InChIKey
SGZSQKUXROIKMV-UHFFFAOYSA-N
Canonic Smiles
BrC(C(C(=O)O)Br)c1ccc(cc1)C
Isomeric Smiles
O=C(C(C(c1ccc(cc1)C)Br)Br)O
Calculated Properties
JChem
Acid pKa
2.7532713
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1778845
LogD (pH = 7.4)
0.36156747
Log P
3.8590963
Molar Refractivity
61.7765
Polarizability
23.856157
Polar Surface Area
37.3
Rotatable Bonds
3
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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