Molecule

ID:35178

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-8(2)16-11-6-4-3-5-9(11)10(13)7-12(14)15/h3-6,8,10H,7,13H2,1-2H3,(H,14,15)
InChIKey
AZRVYDVDGLRBJS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccccc1OC(C)C)N
Isomeric Smiles
c1(c(OC(C)C)cccc1)C(CC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.8201845
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.78009194
LogD (pH = 7.4)
-0.77753586
Log P
-0.77476174
Molar Refractivity
60.6162
Polarizability
24.08917
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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