Molecule

ID:68420

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-14-9(13)6-4-2-3-5(7(6)10)8(11)12/h2-4H,10H2,1H3,(H,11,12)
InChIKey
UXQCFHRNRAGKOY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1N)C(=O)O
Isomeric Smiles
C(=O)(c1c(c(ccc1)C(=O)OC)N)O
Calculated Properties
JChem
Acid pKa
4.453628
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0194678
LogD (pH = 7.4)
-0.7435668
Log P
2.1053798
Molar Refractivity
50.0399
Polarizability
18.308125
Polar Surface Area
89.62
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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