Molecule

ID:54134

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₄
Molecular Mass
185.17724
Exact Mass
185.06880784
Charge
0
InChI
InChI=1S/C8H11NO4/c1-3-12-8(11)7-5(2)9-13-6(7)4-10/h10H,3-4H2,1-2H3
InChIKey
IEEJBOFPPOHDNU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(CO)onc1C
Isomeric Smiles
Cc1c(C(=O)OCC)c(on1)CO
Calculated Properties
JChem
Acid pKa
12.942244
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.017902564
LogD (pH = 7.4)
-0.017903587
Log P
-0.01790234
Molar Refractivity
45.5588
Polarizability
16.943758
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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