Molecule

ID:77166

General Information
Structure
Molecular Formula
C₁₂H₁₇BO₂
Molecular Mass
204.07318
Exact Mass
204.13216018
Charge
0
InChI
InChI=1S/C12H17BO2/c1-10-9-12(2,3)15-13(14-10)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKey
QTHVGJPLXHEIAZ-UHFFFAOYSA-N
Canonic Smiles
CC1OB(OC(C1)(C)C)c1ccccc1
Isomeric Smiles
B1(c2ccccc2)OC(CC(O1)(C)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8743
LogD (pH = 7.4)
3.8743
Log P
3.8743
Molar Refractivity
55.9403
Polarizability
24.014853
Polar Surface Area
18.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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