Molecule

ID:37060

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₅
Molecular Mass
223.18216
Exact Mass
223.04807239
Charge
0
InChI
InChI=1S/C10H9NO5/c1-14-7-3-5-6(4-8(7)15-2)11-10(13)16-9(5)12/h3-4H,1-2H3,(H,11,13)
InChIKey
SHWCMBUPQTWNES-UHFFFAOYSA-N
Canonic Smiles
COc1cc2[nH]c(=O)oc(=O)c2cc1OC
Isomeric Smiles
c1(c(cc2c(c1)c(=O)oc(=O)[nH]2)OC)OC
Calculated Properties
JChem
Acid pKa
9.407044
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1607145
LogD (pH = 7.4)
1.1567264
Log P
1.1607656
Molar Refractivity
54.7527
Polarizability
20.391712
Polar Surface Area
73.86
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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