Molecule

ID:76501

General Information
Structure
Molecular Formula
C₁₃H₁₈BNO₃
Molecular Mass
247.09792
Exact Mass
247.13797384
Charge
0
InChI
InChI=1S/C13H18BNO3/c16-13(15-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(17)18/h4-6,9,12,17-18H,1-3,7-8H2,(H,15,16)
InChIKey
PZOTXXRWCKDMBC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)NC1CCCCC1
Isomeric Smiles
B(c1cc(ccc1)C(=O)NC1CCCCC1)(O)O
Calculated Properties
JChem
Acid pKa
8.608983
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.1221638
LogD (pH = 7.4)
2.0965934
Log P
2.1225
Molar Refractivity
65.5928
Polarizability
26.686077
Polar Surface Area
69.56
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
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Molecule Details
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References
Bioactivity
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