Molecule

ID:84467

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-13-8(11)6-3-4-7(10-5-6)9(12)14-2/h3-5H,1-2H3
InChIKey
TUGSJNQAIMFEDY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cn1)C(=O)OC
Isomeric Smiles
n1c(ccc(c1)C(=O)OC)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9483749
LogD (pH = 7.4)
0.9483776
Log P
0.94837767
Molar Refractivity
47.5797
Polarizability
18.370092
Polar Surface Area
65.49
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
No Data Available
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Molecule Details
References
Bioactivity
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