Molecule

ID:28535

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₄
Molecular Mass
185.17724
Exact Mass
185.06880784
Charge
0
InChI
InChI=1S/C8H11NO4/c1-3-12-4-6-5(2)13-9-7(6)8(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKey
JLFMEEFNJJOGRR-UHFFFAOYSA-N
Canonic Smiles
CCOCc1c(C)onc1C(=O)O
Isomeric Smiles
c1(c(c(on1)C)COCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.870012
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.82124203
LogD (pH = 7.4)
-2.4154558
Log P
0.81337047
Molar Refractivity
45.8496
Polarizability
16.784378
Polar Surface Area
72.56
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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