Molecule

ID:36445

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₅
Molecular Mass
239.22462
Exact Mass
239.07937252
Charge
0
InChI
InChI=1S/C11H13NO5/c1-17-9-4-2-3-8(5-9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKey
FNVWVUCRGDETAF-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)N(CC(=O)O)CC(=O)O
Isomeric Smiles
c1cc(cc(c1)OC)N(CC(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.542148
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.339477
LogD (pH = 7.4)
-5.52342
Log P
0.879585
Molar Refractivity
59.119
Polarizability
22.498936
Polar Surface Area
87.07
Rotatable Bonds
6
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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