Molecule

ID:17079

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-15-9-4-3-7-6(10(9)16-2)5-8(12-7)11(13)14/h3-5,12H,1-2H3,(H,13,14)
InChIKey
OJLHCDSLZDJBKE-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc2c1cc([nH]2)C(=O)O
Isomeric Smiles
c12c([nH]c(c2)C(=O)O)ccc(c1OC)OC
Calculated Properties
JChem
Acid pKa
3.6335795
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.52870435
LogD (pH = 7.4)
-1.9967748
Log P
1.3342493
Molar Refractivity
57.2046
Polarizability
22.912682
Polar Surface Area
71.55
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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