Molecule

ID:87863

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BN₂O₄
Molecular Mass
278.11196
Exact Mass
278.1437875
Charge
0
InChI
InChI=1S/C13H19BN2O4/c17-13(11-1-3-12(4-2-11)14(18)19)15-5-6-16-7-9-20-10-8-16/h1-4,18-19H,5-10H2,(H,15,17)
InChIKey
SFJAUBYTKBOMQG-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)NCCN1CCOCC1)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)NCCN1CCOCC1)(O)O
Calculated Properties
JChem
Acid pKa
8.599204
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.43816942
LogD (pH = 7.4)
0.13079485
Log P
0.1739
Molar Refractivity
71.6722
Polarizability
28.926336
Polar Surface Area
82.03
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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