Molecule

ID:87572

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BClO₃
Molecular Mass
254.51764
Exact Mass
254.08810245
Charge
0
InChI
InChI=1S/C12H16BClO3/c1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8/h5-7,15H,1-4H3
InChIKey
HBKJZGOCTNRSHF-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1Cl)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1B(c2ccc(c(c2)Cl)O)OC(C1(C)C)(C)C
Calculated Properties
JChem
Acid pKa
7.103567
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.123341
LogD (pH = 7.4)
3.662177
Log P
4.134
Molar Refractivity
62.4988
Polarizability
26.497526
Polar Surface Area
38.69
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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