Molecule

ID:40240

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄
Molecular Mass
198.176
Exact Mass
198.06405681
Charge
0
InChI
InChI=1S/C8H10N2O4/c1-3-14-6(11)4-5-7(12)10(2)8(13)9-5/h4H,3H2,1-2H3,(H,9,13)/b5-4+
InChIKey
WQYWJEJGDFUXDW-SNAWJCMRSA-N
Canonic Smiles
CCOC(=O)/C=C\1/NC(=O)N(C1=O)C
Isomeric Smiles
N1(C(=O)N/C(=C/C(=O)OCC)/C1=O)C
Calculated Properties
JChem
Acid pKa
9.410043
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5398392
LogD (pH = 7.4)
-0.5439611
Log P
-0.5397864
Molar Refractivity
47.689
Polarizability
17.845062
Polar Surface Area
75.71
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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