Molecule

ID:90043

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BNO₄
Molecular Mass
223.03346
Exact Mass
223.10158833
Charge
0
InChI
InChI=1S/C10H14BNO4/c1-10(2,3)8-5-4-7(11(13)14)6-9(8)12(15)16/h4-6,13-14H,1-3H3
InChIKey
JDDLCTBTDFIGGM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C(C)(C)C)B(O)O
Isomeric Smiles
B(c1cc(c(cc1)C(C)(C)C)[N+](=O)[O-])(O)O
Calculated Properties
JChem
Acid pKa
8.505142
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.2201734
LogD (pH = 7.4)
3.1879518
Log P
3.2206
Molar Refractivity
55.5899
Polarizability
22.705309
Polar Surface Area
83.6
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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