Molecule

ID:10541

General Information
Structure
MolImage
Molecular Formula
C₇H₈BNO₃
Molecular Mass
164.95432
Exact Mass
165.05972352
Charge
0
InChI
InChI=1S/C7H8BNO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H2,9,10)
InChIKey
GNRHNKBJNUVWFZ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)N)O
Isomeric Smiles
C(=O)(c1ccc(cc1)B(O)O)N
Calculated Properties
JChem
Acid pKa
8.602169
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.29055843
LogD (pH = 7.4)
0.26459524
Log P
0.2909
Molar Refractivity
39.6819
Polarizability
16.390451
Polar Surface Area
83.55
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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