Molecule

ID:31645

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄
Molecular Mass
198.176
Exact Mass
198.06405681
Charge
0
InChI
InChI=1S/C8H10N2O4/c1-14-5-4-10-7(11)3-2-6(9-10)8(12)13/h2-3H,4-5H2,1H3,(H,12,13)
InChIKey
RSOSHWXWMIHOSG-UHFFFAOYSA-N
Canonic Smiles
COCCn1nc(ccc1=O)C(=O)O
Isomeric Smiles
n1c(ccc(=O)n1CCOC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9523127
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.666438
LogD (pH = 7.4)
-3.6405888
Log P
-0.16060291
Molar Refractivity
48.1725
Polarizability
17.805317
Polar Surface Area
79.2
Rotatable Bonds
4
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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