Molecule

ID:101103

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂BNO₃
Molecular Mass
275.15108
Exact Mass
275.16927397
Charge
0
InChI
InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)11-6-7-12-13(10-11)18-9-8-17(12)5/h6-7,10H,8-9H2,1-5H3
InChIKey
QRAOZQGIUIDZQZ-UHFFFAOYSA-N
Canonic Smiles
CN1CCOc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc2c(N(CCO2)C)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7342985
LogD (pH = 7.4)
3.7343
Log P
3.7343
Molar Refractivity
74.6359
Polarizability
30.609028
Polar Surface Area
30.93
Rotatable Bonds
1
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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