Molecule

ID:75778

General Information
Structure
MolImage
Molecular Formula
C₇H₇BCl₂O₂
Molecular Mass
204.84628
Exact Mass
203.99161522
Charge
0
InChI
InChI=1S/C7H7BCl2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3,11-12H,1H3
InChIKey
SHLANOIYUAXDGG-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(c(c1)B(O)O)C
Isomeric Smiles
Clc1cc(c(c(c1)Cl)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.625514
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1426766
LogD (pH = 7.4)
3.1180332
Log P
3.143
Molar Refractivity
45.2543
Polarizability
19.093615
Polar Surface Area
40.46
Rotatable Bonds
1
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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