Molecule

ID:133977

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄
Molecular Mass
184.14942
Exact Mass
184.04840675
Charge
0
InChI
InChI=1S/C7H8N2O4/c1-2-13-6(11)4-3-8-7(12)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,12)
InChIKey
MKNYHTGOVKPZMU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c(=O)[nH]c1=O
Isomeric Smiles
CCOC(=O)c1c[nH]c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
8.167267
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.53293526
LogD (pH = 7.4)
-0.5996856
Log P
-0.5320126
Molar Refractivity
41.5613
Polarizability
16.03608
Polar Surface Area
84.5
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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