Molecule

ID:22395

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-2-12-9(11)7-5-8-6(10-7)3-4-13-8/h3-5,10H,2H2,1H3
InChIKey
NNABKJKQNGGLKM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)cco2
Isomeric Smiles
[nH]1c2c(cc1C(=O)OCC)occ2
Calculated Properties
JChem
Acid pKa
7.7500343
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5198044
LogD (pH = 7.4)
1.3847187
Log P
1.5219405
Molar Refractivity
46.1868
Polarizability
18.68515
Polar Surface Area
55.23
Rotatable Bonds
3
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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