Molecule

ID:64178

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BNO₃
Molecular Mass
247.09792
Exact Mass
247.13797384
Charge
0
InChI
InChI=1S/C13H18BNO3/c16-13(15-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(17)18/h6-9,12,17-18H,1-5H2,(H,15,16)
InChIKey
OBTMUEHMFSJFFR-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)NC1CCCCC1)O
Isomeric Smiles
C(=O)(NC1CCCCC1)c1ccc(B(O)O)cc1
Calculated Properties
JChem
Acid pKa
8.597738
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.1221552
LogD (pH = 7.4)
2.0959334
Log P
2.1225
Molar Refractivity
65.5928
Polarizability
26.686886
Polar Surface Area
69.56
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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