Molecule

ID:32505

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BNO₄
Molecular Mass
265.1132
Exact Mass
265.14853853
Charge
0
InChI
InChI=1S/C13H20BNO4/c1-12(2)13(3,4)19-14(18-12)9-7-10(16-5)11(17-6)15-8-9/h7-8H,1-6H3
InChIKey
CJHRJDZURRUHSH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cnc1OC)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(c(ncc(c1)B1OC(C(O1)(C)C)(C)C)OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.7816544
LogD (pH = 7.4)
2.7816994
Log P
2.7817
Molar Refractivity
66.7961
Polarizability
28.155714
Polar Surface Area
49.81
Rotatable Bonds
3
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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