Molecule

ID:90175

General Information
Structure
MolImage
Molecular Formula
C₈H₈BClO₅
Molecular Mass
230.41012
Exact Mass
230.01533144
Charge
0
InChI
InChI=1S/C8H8BClO5/c1-15-7-3-6(10)5(9(13)14)2-4(7)8(11)12/h2-3,13-14H,1H3,(H,11,12)
InChIKey
PTFZFTUJDUZSLR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(cc1C(=O)O)B(O)O
Isomeric Smiles
B(c1cc(c(cc1Cl)OC)C(=O)O)(O)O
Calculated Properties
JChem
Acid pKa
3.6302226
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.44833547
LogD (pH = 7.4)
-2.031661
Log P
1.421
Molar Refractivity
49.1277
Polarizability
20.431686
Polar Surface Area
86.99
Rotatable Bonds
3
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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