Molecule

ID:63114

General Information
Structure
MolImage
Molecular Formula
C₄H₆BN₃O₂
Molecular Mass
138.92034
Exact Mass
139.05530685
Charge
0
InChI
InChI=1S/C4H6BN3O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H,(H2,6,7,8)
InChIKey
CGHYQZASLKERLV-UHFFFAOYSA-N
Canonic Smiles
OB(c1cnc(nc1)N)O
Isomeric Smiles
c1(cnc(N)nc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.417835
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.59716165
LogD (pH = 7.4)
-0.63590235
Log P
-0.5963
Molar Refractivity
31.9142
Polarizability
12.952129
Polar Surface Area
92.26
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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