Molecule

ID:17345

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-6-9(7(2)16-12-6)5-8-3-4-10(15-8)11(13)14/h3-4H,5H2,1-2H3,(H,13,14)
InChIKey
MENMEWDWZRFWGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)Cc1c(C)noc1C
Isomeric Smiles
c1(Cc2oc(cc2)C(=O)O)c(noc1C)C
Calculated Properties
JChem
Acid pKa
3.161586
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0834386
LogD (pH = 7.4)
-2.2116826
Log P
1.0544558
Molar Refractivity
56.657
Polarizability
20.520544
Polar Surface Area
76.47
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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