Molecule

ID:51364

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₅
Molecular Mass
223.18216
Exact Mass
223.04807239
Charge
0
InChI
InChI=1S/C10H9NO5/c1-14-5-3-6(9(12)15-2)8-7(4-5)11-10(13)16-8/h3-4H,1-2H3,(H,11,13)
InChIKey
PAJGWNRLXGIMBV-UHFFFAOYSA-N
Canonic Smiles
COc1cc2[nH]c(=O)oc2c(c1)C(=O)OC
Isomeric Smiles
c1(c2c([nH]c(=O)o2)cc(c1)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.260068
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1773607
LogD (pH = 7.4)
1.1717778
Log P
1.1774323
Molar Refractivity
54.7527
Polarizability
20.387302
Polar Surface Area
73.86
Rotatable Bonds
3
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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