Molecule

ID:89923

General Information
Structure
Molecular Formula
C₁₈H₃₂B₂O₄
Molecular Mass
334.06628
Exact Mass
334.2486703
Charge
0
InChI
InChI=1S/C18H32B2O4/c1-3-5-7-9-11-15-13-18(20(23)24)16(12-10-8-6-4-2)14-17(15)19(21)22/h13-14,21-24H,3-12H2,1-2H3
InChIKey
LBOFMYIWYRYZPH-UHFFFAOYSA-N
Canonic Smiles
CCCCCCc1cc(B(O)O)c(cc1B(O)O)CCCCCC
Isomeric Smiles
B(c1c(cc(c(c1)CCCCCC)B(O)O)CCCCCC)(O)O
Calculated Properties
JChem
Acid pKa
8.278356
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
6.129681
LogD (pH = 7.4)
6.0757427
Log P
6.1304
Molar Refractivity
91.2414
Polarizability
38.689346
Polar Surface Area
80.92
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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