Molecule
ID:69574
General Information
Molecular Formula
C₆H₄BCl₃O₂
Molecular Mass
225.26476
Exact Mass
223.93699281
Charge
0
InChI
InChI=1S/C6H4BCl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
InChIKey
KTEXVCMJBYWOSG-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(Cl)c(c(c1)Cl)Cl)O
Isomeric Smiles
c1(cc(c(c(c1)Cl)Cl)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.57332
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1934354
LogD (pH = 7.4)
3.165746
Log P
3.1938
Molar Refractivity
45.0179
Polarizability
19.36369
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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