Molecule

ID:51188

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-2-16-11(15)12-9-5-3-8(4-6-9)7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)
InChIKey
QVLGETWUPQPASH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Nc1ccc(cc1)CC(=O)O
Isomeric Smiles
C(=O)(Nc1ccc(CC(=O)O)cc1)OCC
Calculated Properties
JChem
Acid pKa
3.7443404
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.06883731
LogD (pH = 7.4)
-1.4622595
Log P
1.8248036
Molar Refractivity
58.6008
Polarizability
21.98883
Polar Surface Area
75.63
Rotatable Bonds
5
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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