Molecule

ID:89901

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BNO₄
Molecular Mass
223.03346
Exact Mass
223.10158833
Charge
0
InChI
InChI=1S/C10H14BNO4/c1-7(2)5-8-3-4-9(11(13)14)6-10(8)12(15)16/h3-4,6-7,13-14H,5H2,1-2H3
InChIKey
BXGWPVQZLGUZBZ-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1[N+](=O)[O-])B(O)O)C
Isomeric Smiles
B(c1cc(c(cc1)CC(C)C)[N+](=O)[O-])(O)O
Calculated Properties
JChem
Acid pKa
8.516149
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.183284
LogD (pH = 7.4)
3.1518395
Log P
3.1837
Molar Refractivity
55.7158
Polarizability
22.706486
Polar Surface Area
83.6
Rotatable Bonds
4
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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