Molecule

ID:12403

General Information
Structure
Molecular Formula
C₆H₅BCl₂O₂
Molecular Mass
190.8197
Exact Mass
189.97596516
Charge
0
InChI
InChI=1S/C6H5BCl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
InChIKey
TYIKXPOMOYDGCS-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1Cl)Cl)O
Isomeric Smiles
c1cc(c(c(c1)B(O)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
8.329852
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6751614
LogD (pH = 7.4)
2.6277826
Log P
2.6758
Molar Refractivity
40.2131
Polarizability
17.380426
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
No Data Available
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Molecule Details
References
Bioactivity
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