Molecule

ID:92801

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BN₂O₆
Molecular Mass
316.07382
Exact Mass
316.08666655
Charge
0
InChI
InChI=1S/C14H13BN2O6/c18-14(23-9-10-4-2-1-3-5-10)16-12-6-11(15(19)20)7-13(8-12)17(21)22/h1-8,19-20H,9H2,(H,16,18)
InChIKey
DNBCLFIDIDSVDL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(cc(c1)[N+](=O)[O-])B(O)O)OCc1ccccc1
Isomeric Smiles
B(c1cc(cc(c1)[N+](=O)[O-])NC(=O)OCc1ccccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.304552
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.3201232
LogD (pH = 7.4)
3.2700663
Log P
3.3208
Molar Refractivity
78.0232
Polarizability
30.62943
Polar Surface Area
121.93
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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