Molecule

ID:91462

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BClO₃
Molecular Mass
200.4272
Exact Mass
200.04115226
Charge
0
InChI
InChI=1S/C8H10BClO3/c1-5-3-6(9(11)12)4-7(10)8(5)13-2/h3-4,11-12H,1-2H3
InChIKey
KTMAQAZAWBZDNC-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cc(cc1Cl)B(O)O
Isomeric Smiles
B(c1cc(c(c(c1)Cl)OC)C)(O)O
Calculated Properties
JChem
Acid pKa
8.809521
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3720882
LogD (pH = 7.4)
2.3557954
Log P
2.3723
Molar Refractivity
46.9127
Polarizability
19.735044
Polar Surface Area
49.69
Rotatable Bonds
2
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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