Molecule

ID:63224

General Information
Structure
MolImage
Molecular Formula
C₄H₇BN₂O₂
Molecular Mass
125.92158
Exact Mass
126.06005787
Charge
0
InChI
InChI=1S/C4H7BN2O2/c1-7-4(5(8)9)2-3-6-7/h2-3,8-9H,1H3
InChIKey
MGNBKNBEZGLHNF-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccnn1C)O
Isomeric Smiles
c1(ccnn1C)B(O)O
Calculated Properties
JChem
Acid pKa
8.698867
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.1438867
LogD (pH = 7.4)
-0.1647786
Log P
-0.1436
Molar Refractivity
38.7602
Polarizability
12.15199
Polar Surface Area
58.28
Rotatable Bonds
1
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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