Molecule

ID:74729

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇BO₂
Molecular Mass
192.06248
Exact Mass
192.13216018
Charge
0
InChI
InChI=1S/C11H17BO2/c1-8-5-9(11(2,3)4)7-10(6-8)12(13)14/h5-7,13-14H,1-4H3
InChIKey
XWWPIVKWAIMBMU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(cc(c1)C(C)(C)C)B(O)O
Isomeric Smiles
B(c1cc(cc(c1)C(C)(C)C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.779584
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.7339733
LogD (pH = 7.4)
3.716541
Log P
3.7342
Molar Refractivity
54.3106
Polarizability
22.595886
Polar Surface Area
40.46
Rotatable Bonds
2
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
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References
Bioactivity
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