Molecule

ID:135820

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BClO₃
Molecular Mass
228.48036
Exact Mass
228.07245239
Charge
0
InChI
InChI=1S/C10H14BClO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7,13-14H,2-3,6H2,1H3
InChIKey
GGIBHUXEZCJVCZ-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1B(O)O)Cl
Isomeric Smiles
B(c1cc(ccc1OCCCC)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.310774
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1118326
LogD (pH = 7.4)
3.0624454
Log P
3.1125
Molar Refractivity
55.7451
Polarizability
23.451283
Polar Surface Area
49.69
Rotatable Bonds
5
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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