Molecule

ID:90126

General Information
Structure
MolImage
Molecular Formula
C₇H₈BNO₅
Molecular Mass
196.95312
Exact Mass
197.04955276
Charge
0
InChI
InChI=1S/C7H8BNO5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4,10-11H,1H3
InChIKey
PFTLRSTZYYFBNF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)[N+](=O)[O-])B(O)O
Isomeric Smiles
B(c1c(cc(cc1)OC)[N+](=O)[O-])(O)O
Calculated Properties
JChem
Acid pKa
8.008795
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3393636
LogD (pH = 7.4)
1.245533
Log P
1.3407
Molar Refractivity
44.3914
Polarizability
18.02666
Polar Surface Area
95.51
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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