Molecule

ID:89917

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂BNO₆
Molecular Mass
301.05918
Exact Mass
301.07576751
Charge
0
InChI
InChI=1S/C14H12BNO6/c17-14(22-9-10-4-2-1-3-5-10)11-6-7-12(15(18)19)13(8-11)16(20)21/h1-8,18-19H,9H2
InChIKey
WCPSHLUESXPJCV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)[N+](=O)[O-])B(O)O)OCc1ccccc1
Isomeric Smiles
O=C(c1cc(c(cc1)B(O)O)[N+](=O)[O-])OCc1ccccc1
Calculated Properties
JChem
Acid pKa
7.674184
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.5147173
LogD (pH = 7.4)
3.3328202
Log P
3.5176
Molar Refractivity
74.5661
Polarizability
29.463062
Polar Surface Area
112.58
Rotatable Bonds
6
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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