Molecule

ID:87661

General Information
Structure
MolImage
Molecular Formula
C₇H₉BN₂O₃
Molecular Mass
179.96896
Exact Mass
180.07062256
Charge
0
InChI
InChI=1S/C7H9BN2O3/c9-7(10-13)5-1-3-6(4-2-5)8(11)12/h1-4,11-13H,(H2,9,10)
InChIKey
LTKQMNXFUOIBQG-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(cc1)B(O)O)\N
Isomeric Smiles
B(c1ccc(cc1)/C(=N/O)/N)(O)O
Calculated Properties
JChem
Acid pKa
8.400082
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.39669877
LogD (pH = 7.4)
0.3808766
Log P
0.4237
Molar Refractivity
43.6257
Polarizability
17.941996
Polar Surface Area
99.07
Rotatable Bonds
2
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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