Molecule

ID:87647

General Information
Structure
MolImage
Molecular Formula
C₇H₆BBrO₄
Molecular Mass
244.83514
Exact Mass
243.95425107
Charge
0
InChI
InChI=1S/C7H6BBrO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,(H,10,11)
InChIKey
CWBLIPMCDMSOFX-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)C(=O)O)B(O)O
Isomeric Smiles
B(c1cc(cc(c1)C(=O)O)Br)(O)O
Calculated Properties
JChem
Acid pKa
3.8243773
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.26679423
LogD (pH = 7.4)
-1.3989689
Log P
1.9475
Molar Refractivity
45.4825
Polarizability
18.898981
Polar Surface Area
77.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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