Molecule

ID:13878

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₅
Molecular Mass
253.2512
Exact Mass
253.09502259
Charge
0
InChI
InChI=1S/C12H15NO5/c1-2-18-10-6-4-3-5-8(10)11(15)13-9(7-14)12(16)17/h3-6,9,14H,2,7H2,1H3,(H,13,15)(H,16,17)
InChIKey
UADGUCTUMSPQNF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1C(=O)NC(C(=O)O)CO
Isomeric Smiles
c1(c(cccc1)OCC)C(=O)NC(C(=O)O)CO
Calculated Properties
JChem
Acid pKa
3.4053962
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.8358828
LogD (pH = 7.4)
-3.1550107
Log P
0.24653645
Molar Refractivity
63.3671
Polarizability
24.284754
Polar Surface Area
95.86
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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