Molecule

ID:57468

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-16-6-2-3-9-7(4-6)8(5-10(13)14)11(15)12-9/h2-4,8H,5H2,1H3,(H,12,15)(H,13,14)
InChIKey
KUMQZWGBZRNGQO-UHFFFAOYSA-N
Canonic Smiles
COc1cc2C(CC(=O)O)C(=O)Nc2cc1
Isomeric Smiles
c1cc2c(cc1OC)C(C(=O)N2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8023033
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.118279
LogD (pH = 7.4)
-2.6796374
Log P
0.5816921
Molar Refractivity
56.889
Polarizability
21.263855
Polar Surface Area
75.63
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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