Molecule

ID:115229

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃
Molecular Mass
156.13932
Exact Mass
156.05349213
Charge
0
InChI
InChI=1S/C6H8N2O3/c1-8-3-4(6(9)10)5(7-8)11-2/h3H,1-2H3,(H,9,10)
InChIKey
VABYAAYEPSRUOM-UHFFFAOYSA-N
Canonic Smiles
COc1nn(cc1C(=O)O)C
Isomeric Smiles
c1(c(nn(c1)C)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0683446
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9486879
LogD (pH = 7.4)
-2.6232016
Log P
0.49547505
Molar Refractivity
48.9943
Polarizability
13.896894
Polar Surface Area
64.35
Rotatable Bonds
2
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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