Molecule

ID:62879

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-3-6-4-7(10-14-6)8(11)5-9(12)13-2/h4H,3,5H2,1-2H3
InChIKey
LFYKZQZPUWEXSJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1noc(c1)CC
Isomeric Smiles
c1(noc(c1)CC)C(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
9.329637
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0414311
LogD (pH = 7.4)
1.0364217
Log P
1.0414953
Molar Refractivity
48.3177
Polarizability
18.240196
Polar Surface Area
69.4
Rotatable Bonds
5
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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