Molecule

ID:88522

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BNO₂
Molecular Mass
243.10922
Exact Mass
243.14305922
Charge
0
InChI
InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-8-6-5-7-11(12)9-10-16/h5-8H,9H2,1-4H3
InChIKey
FIARMBRSPSECPP-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccccc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2ccccc2CC#N)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
13.385988
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3688
LogD (pH = 7.4)
3.3687994
Log P
3.3688
Molar Refractivity
66.0
Polarizability
27.522562
Polar Surface Area
42.25
Rotatable Bonds
2
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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