Molecule

ID:11588

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-8(2)16-10-5-3-9(4-6-10)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
InChIKey
GQJOHIGVBBGCRS-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccc(cc1)OC(C)C)CC(=O)O
Isomeric Smiles
C(C(=O)O)C(c1ccc(OC(C)C)cc1)N
Calculated Properties
JChem
Acid pKa
3.3768418
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7757625
LogD (pH = 7.4)
-0.7745408
Log P
-0.77371037
Molar Refractivity
60.6162
Polarizability
24.08891
Polar Surface Area
72.55
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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