Molecule

ID:71313

General Information
Structure
MolImage
Molecular Formula
C₄H₃BCl₂O₂S
Molecular Mass
196.84742
Exact Mass
195.9323861
Charge
0
InChI
InChI=1S/C4H3BCl2O2S/c6-3-1-2(5(8)9)4(7)10-3/h1,8-9H
InChIKey
UAAPRNJFCCPYBD-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(c(s1)Cl)B(O)O
Isomeric Smiles
c1(c(sc(c1)Cl)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.033963
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1929388
LogD (pH = 7.4)
2.1038797
Log P
2.1942
Molar Refractivity
35.6387
Polarizability
16.270447
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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