Molecule

ID:115210

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BNO₄
Molecular Mass
251.08662
Exact Mass
251.13288846
Charge
0
InChI
InChI=1S/C12H18BNO4/c15-13(16)11-1-3-12(4-2-11)18-10-7-14-5-8-17-9-6-14/h1-4,15-16H,5-10H2
InChIKey
RCUWZKVTDDDVET-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)OCCN1CCOCC1)O
Isomeric Smiles
B(c1ccc(cc1)OCCN1CCOCC1)(O)O
Calculated Properties
JChem
Acid pKa
8.8801565
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.052406184
LogD (pH = 7.4)
0.95352226
Log P
1.0236
Molar Refractivity
64.1603
Polarizability
26.755089
Polar Surface Area
62.16
Rotatable Bonds
5
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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