Molecule

ID:89625

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c13-11(14)9-2-1-3-10(12-9)16-8-4-6-15-7-5-8/h1-3,8H,4-7H2,(H,13,14)
InChIKey
UEWVONKWINVFRW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(n1)OC1CCOCC1
Isomeric Smiles
n1c(cccc1C(=O)O)OC1CCOCC1
Calculated Properties
JChem
Acid pKa
3.7283194
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7336614
LogD (pH = 7.4)
-2.157736
Log P
1.1969789
Molar Refractivity
56.0375
Polarizability
21.689577
Polar Surface Area
68.65
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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