Molecule

ID:71417

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄
Molecular Mass
198.176
Exact Mass
198.06405681
Charge
0
InChI
InChI=1S/C8H10N2O4/c1-2-14-6(11)3-5-7(12)9-4-10-8(5)13/h4H,2-3H2,1H3,(H2,9,10,12,13)
InChIKey
CXFWVKQYNKXWNT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1c(O)ncnc1O
Isomeric Smiles
c1(c(ncnc1O)O)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
11.312771
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7719694
LogD (pH = 7.4)
0.7719178
Log P
0.77197015
Molar Refractivity
48.1364
Polarizability
18.02917
Polar Surface Area
92.54
Rotatable Bonds
4
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
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References
Bioactivity
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