Molecule

ID:12417

General Information
Structure
MolImage
Molecular Formula
C₅H₇BN₂O₃
Molecular Mass
153.93168
Exact Mass
154.05497249
Charge
0
InChI
InChI=1S/C5H7BN2O3/c1-11-5-7-2-4(3-8-5)6(9)10/h2-3,9-10H,1H3
InChIKey
YPWAJLGHACDYQS-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cn1)B(O)O
Isomeric Smiles
c1(ncc(cn1)B(O)O)OC
Calculated Properties
JChem
Acid pKa
8.201205
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.06665928
LogD (pH = 7.4)
-0.12921758
Log P
-0.0658
Molar Refractivity
33.677
Polarizability
14.349575
Polar Surface Area
75.47
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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