Molecule

ID:114053

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-2-12-6-4-3-5(7(10)11)8-9-6/h3-4H,2H2,1H3,(H,10,11)
InChIKey
HMNDGPIMVAZVTF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(nn1)C(=O)O
Isomeric Smiles
c1(nnc(cc1)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.550546
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3341181
LogD (pH = 7.4)
-2.748132
Log P
0.6128309
Molar Refractivity
42.1739
Polarizability
15.359188
Polar Surface Area
72.31
Rotatable Bonds
3
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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