Molecule

ID:88092

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₃
Molecular Mass
221.06064
Exact Mass
221.12232378
Charge
0
InChI
InChI=1S/C11H16BNO3/c1-2-3-7-13-11(14)9-5-4-6-10(8-9)12(15)16/h4-6,8,15-16H,2-3,7H2,1H3,(H,13,14)
InChIKey
UMTGJEHDHSYNMS-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)C(=O)NCCCC)(O)O
Calculated Properties
JChem
Acid pKa
8.609139
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.7444639
LogD (pH = 7.4)
1.7189023
Log P
1.7448
Molar Refractivity
58.4522
Polarizability
23.732567
Polar Surface Area
69.56
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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