Molecule

ID:70095

General Information
Structure
MolImage
Molecular Formula
C₈H₈BClO₄
Molecular Mass
214.41072
Exact Mass
214.02041682
Charge
0
InChI
InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3
InChIKey
ITEQHBSWRMYSRP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)Cl)B(O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)B(O)O)Cl)OC
Calculated Properties
JChem
Acid pKa
8.180509
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3044996
LogD (pH = 7.4)
2.2391021
Log P
2.3054
Molar Refractivity
47.4336
Polarizability
19.919811
Polar Surface Area
66.76
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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