Molecule

ID:69748

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)
InChIKey
TYRGLVWXHJRKMT-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)OCc1ccccc1
Isomeric Smiles
C(=O)(C(C)NC(=O)OCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
3.7509434
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.16568692
LogD (pH = 7.4)
-1.7003267
Log P
1.5838995
Molar Refractivity
56.1773
Polarizability
22.001354
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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