Molecule

ID:14862

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₄
Molecular Mass
171.15066
Exact Mass
171.05315777
Charge
0
InChI
InChI=1S/C7H9NO4/c1-11-6-4-5(12-8-6)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKey
XWBIAAGRBWFOCT-UHFFFAOYSA-N
Canonic Smiles
COc1cc(on1)CCC(=O)O
Isomeric Smiles
c1(cc(no1)OC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.627968
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2473843
LogD (pH = 7.4)
-2.7120867
Log P
0.6209881
Molar Refractivity
40.2168
Polarizability
15.046736
Polar Surface Area
72.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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