Molecule

ID:92083

General Information
Structure
MolImage
Molecular Formula
C₃H₅BN₂O₂
Molecular Mass
111.895
Exact Mass
112.04440781
Charge
0
InChI
InChI=1S/C3H5BN2O2/c7-4(8)3-1-5-6-2-3/h1-2,7-8H,(H,5,6)
InChIKey
KEZNMOUMHOZFRA-UHFFFAOYSA-N
Canonic Smiles
OB(c1c[nH]nc1)O
Isomeric Smiles
[nH]1ncc(c1)B(O)O
Calculated Properties
JChem
Acid pKa
8.203612
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.0337027
LogD (pH = 7.4)
-0.09588816
Log P
-0.0328
Molar Refractivity
24.2909
Polarizability
10.403672
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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