Molecule

ID:81245

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂BNO₃
Molecular Mass
311.18318
Exact Mass
311.16927397
Charge
0
InChI
InChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-11-16(20-12-15)21-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKey
MXNLRVZITPPZHT-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc(nc1)OCc1ccccc1
Isomeric Smiles
O1B(c2ccc(nc2)OCc2ccccc2)OC(C1(C)C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.8109436
LogD (pH = 7.4)
4.8109994
Log P
4.811
Molar Refractivity
84.9455
Polarizability
35.21861
Polar Surface Area
40.58
Rotatable Bonds
4
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
References
Bioactivity
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