Molecule

ID:74677

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)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8,18-19H,9H2
InChIKey
YDPDKQXYZBUILB-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)OCc1ccccc1)O
Isomeric Smiles
[N+](=O)(c1cc(cc(c1)B(O)O)C(=O)OCc1ccccc1)[O-]
Calculated Properties
JChem
Acid pKa
8.207237
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.5167532
LogD (pH = 7.4)
3.4549992
Log P
3.5176
Molar Refractivity
73.5619
Polarizability
29.4587
Polar Surface Area
109.9
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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