Molecule

ID:15156

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c14-10(3-4-11(15)16)13-8-2-1-7-6-18-12(17)9(7)5-8/h1-2,5H,3-4,6H2,(H,13,14)(H,15,16)
InChIKey
WRGPQFBHRKQDCQ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc2c(c1)C(=O)OC2)CCC(=O)O
Isomeric Smiles
c12c(ccc(c1)NC(=O)CCC(=O)O)COC2=O
Calculated Properties
JChem
Acid pKa
3.4373732
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4612714
LogD (pH = 7.4)
-2.8026385
Log P
0.5905232
Molar Refractivity
62.3942
Polarizability
23.215708
Polar Surface Area
92.7
Rotatable Bonds
4
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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