Molecule

ID:118906

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-16-11(15)7-5-6-8(12-10(7)14)3-2-4-9(6)13/h5H,2-4H2,1H3,(H,12,14)
InChIKey
NNYXUVSUSOCWRL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2C(=O)CCCc2[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)C(=O)CCC2)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.313176
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.26484224
LogD (pH = 7.4)
0.26437855
Log P
0.26484814
Molar Refractivity
57.0058
Polarizability
21.18092
Polar Surface Area
72.47
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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