Molecule

ID:78284

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BNO₃
Molecular Mass
245.08204
Exact Mass
245.12232378
Charge
0
InChI
InChI=1S/C13H16BNO3/c1-13(2)8-17-14(18-9-13)11-4-5-12(16-3)10(6-11)7-15/h4-6H,8-9H2,1-3H3
InChIKey
QUVUKSZMOVYLGN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1OC)B1OCC(CO1)(C)C
Isomeric Smiles
N#Cc1c(ccc(c1)B1OCC(CO1)(C)C)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.6401
LogD (pH = 7.4)
3.6401
Log P
3.6401
Molar Refractivity
63.4086
Polarizability
26.506414
Polar Surface Area
51.48
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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