Molecule

ID:10774

General Information
Structure
MolImage
Molecular Formula
C₇H₈BClO₂
Molecular Mass
170.40122
Exact Mass
170.03058758
Charge
0
InChI
InChI=1S/C7H8BClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10-11H,1H3
InChIKey
QWTHTSAWMJFMOV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)B(O)O)C
Isomeric Smiles
c1(ccc(c(c1)B(O)O)C)Cl
Calculated Properties
JChem
Acid pKa
8.714528
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6247365
LogD (pH = 7.4)
2.6045532
Log P
2.625
Molar Refractivity
40.4495
Polarizability
17.169529
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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