Molecule

ID:76496

General Information
Structure
MolImage
Molecular Formula
C₈H₈BNO₄
Molecular Mass
192.96442
Exact Mass
193.05463814
Charge
0
InChI
InChI=1S/C8H8BNO4/c11-9(12)8-3-1-2-7(6-8)4-5-10(13)14/h1-6,11-12H
InChIKey
WBBJYMBZMJTILK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)/C=C/c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)/C=C/[N+](=O)[O-])(O)O
Calculated Properties
JChem
Acid pKa
8.708832
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.320333
LogD (pH = 7.4)
2.29989
Log P
2.3206
Molar Refractivity
45.5896
Polarizability
18.978542
Polar Surface Area
83.6
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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