Molecule

ID:56019

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₅
Molecular Mass
223.18216
Exact Mass
223.04807239
Charge
0
InChI
InChI=1S/C10H9NO5/c1-15-7-3-5(10(13)14)2-6-9(7)16-4-8(12)11-6/h2-3H,4H2,1H3,(H,11,12)(H,13,14)
InChIKey
LCWSHJZYFMWNTE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc2c1OCC(=O)N2)C(=O)O
Isomeric Smiles
c12c(OCC(=O)N1)c(cc(C(=O)O)c2)OC
Calculated Properties
JChem
Acid pKa
3.9820168
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2722297
LogD (pH = 7.4)
-2.914806
Log P
0.25452557
Molar Refractivity
54.5445
Polarizability
20.159807
Polar Surface Area
84.86
Rotatable Bonds
2
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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