Molecule

ID:87576

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BNO₄
Molecular Mass
263.09732
Exact Mass
263.13288846
Charge
0
InChI
InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)10-6-9(7-15-8-10)11(16)17-5/h6-8H,1-5H3
InChIKey
FJOJOCXHLGXEQA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cncc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1C(C(C)(C)OB1c1cc(cnc1)C(=O)OC)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7359734
LogD (pH = 7.4)
2.7360983
Log P
2.7361
Molar Refractivity
65.5815
Polarizability
27.539711
Polar Surface Area
57.65
Rotatable Bonds
3
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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