Molecule

ID:88199

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇BN₂O₃
Molecular Mass
236.07528
Exact Mass
236.13322281
Charge
0
InChI
InChI=1S/C11H17BN2O3/c1-14(2)7-6-13-11(15)9-4-3-5-10(8-9)12(16)17/h3-5,8,16-17H,6-7H2,1-2H3,(H,13,15)
InChIKey
WGZQGJKHTBTXLD-UHFFFAOYSA-N
Canonic Smiles
CN(CCNC(=O)c1cccc(c1)B(O)O)C
Isomeric Smiles
B(c1cc(ccc1)C(=O)NCCN(C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.860801
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.424465
LogD (pH = 7.4)
-0.64249
Log P
-0.13528499
Molar Refractivity
62.5977
Polarizability
25.261116
Polar Surface Area
72.8
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
No Data Available
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Molecule Details
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References
Bioactivity
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