Molecule

ID:63379

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)9-6-7-10(15-8-9)11(16)17-5/h6-8H,1-5H3
InChIKey
IXKFGVRURWXXKX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2ccc(C(=O)OC)nc2)OC(C)(C)C(C)(C)O1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.5351858
LogD (pH = 7.4)
2.5351999
Log P
2.5352
Molar Refractivity
65.2095
Polarizability
27.546251
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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