Molecule

ID:64740

General Information
Structure
MolImage
Molecular Formula
C₇H₇BN₂O₂
Molecular Mass
161.95368
Exact Mass
162.06005787
Charge
0
InChI
InChI=1S/C7H7BN2O2/c11-8(12)6-1-2-7-5(3-6)4-9-10-7/h1-4,11-12H,(H,9,10)
InChIKey
CLVPGJWAMIADSY-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)cn[nH]2)O
Isomeric Smiles
n1[nH]c2c(cc(B(O)O)cc2)c1
Calculated Properties
JChem
Acid pKa
8.67996
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.0615069
LogD (pH = 7.4)
1.0397027
Log P
1.0618
Molar Refractivity
40.6186
Polarizability
17.846607
Polar Surface Area
69.14
Rotatable Bonds
1
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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