Molecule

ID:45131

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-3-14-9(13)6-5-10(2)8(12)4-7(6)11/h4-5,11H,3H2,1-2H3
InChIKey
JWRGQTXEIAYASV-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(C(=O)OCC)c(cc1=O)O
Isomeric Smiles
c1(cn(c(=O)cc1O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.940717
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.0028454058
LogD (pH = 7.4)
-0.57576746
Log P
0.012613616
Molar Refractivity
50.3512
Polarizability
18.7782
Polar Surface Area
66.84
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
No Data Available
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Molecule Details
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References
Bioactivity
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