Molecule

ID:43064

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-2-14-9(13)7-4-3-6(5-10-7)8(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
WCLCDQBGCADVSY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cn1)C(=O)O
Isomeric Smiles
c1(C(=O)O)cnc(C(=O)OCC)cc1
Calculated Properties
JChem
Acid pKa
3.677045
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8627411
LogD (pH = 7.4)
-2.3557026
Log P
0.9592915
Molar Refractivity
47.5592
Polarizability
18.133368
Polar Surface Area
76.49
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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