Molecule

ID:10584

General Information
Structure
MolImage
Molecular Formula
C₄H₅BN₂O₂
Molecular Mass
123.9057
Exact Mass
124.04440781
Charge
0
InChI
InChI=1S/C4H5BN2O2/c8-5(9)4-1-6-3-7-2-4/h1-3,8-9H
InChIKey
HZFPPBMKGYINDF-UHFFFAOYSA-N
Canonic Smiles
OB(c1cncnc1)O
Isomeric Smiles
n1cncc(c1)B(O)O
Calculated Properties
JChem
Acid pKa
8.017744
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.49471214
LogD (pH = 7.4)
-0.58679706
Log P
-0.4934
Molar Refractivity
27.2678
Polarizability
11.787472
Polar Surface Area
66.24
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
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Molecule Details
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References
Bioactivity
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