Molecule

ID:75506

General Information
Structure
MolImage
Molecular Formula
C₇H₇BCl₂O₂
Molecular Mass
204.84628
Exact Mass
203.99161522
Charge
0
InChI
InChI=1S/C7H7BCl2O2/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,11-12H,1H3
InChIKey
FQMLZXAQSIOVFD-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1C)Cl)Cl)O
Isomeric Smiles
B(c1c(c(c(cc1)Cl)Cl)C)(O)O
Calculated Properties
JChem
Acid pKa
8.732449
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1427472
LogD (pH = 7.4)
3.1233613
Log P
3.143
Molar Refractivity
45.2543
Polarizability
19.128996
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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