Molecule

ID:87574

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₃BO₃
Molecular Mass
250.14162
Exact Mass
250.174025
Charge
0
InChI
InChI=1S/C14H23BO3/c1-12(2)8-7-11(16)10(9-12)15-17-13(3,4)14(5,6)18-15/h9H,7-8H2,1-6H3
InChIKey
MMYLPQABFZSMCP-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC(C=C1B1OC(C(O1)(C)C)(C)C)(C)C
Isomeric Smiles
O1C(C)(C(C)(C)OB1C1=CC(C)(C)CCC1=O)C
Calculated Properties
JChem
Acid pKa
19.612848
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5985
LogD (pH = 7.4)
3.5985
Log P
3.5985
Molar Refractivity
68.006
Polarizability
28.2565
Polar Surface Area
35.53
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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