Molecule

ID:121417

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₃
Molecular Mass
239.31074
Exact Mass
239.15214354
Charge
0
InChI
InChI=1S/C13H21NO3/c1-4-11(9-15)14-8-10-7-12(16-2)5-6-13(10)17-3/h5-7,11,14-15H,4,8-9H2,1-3H3
InChIKey
YZYGEXLUWNYNCY-UHFFFAOYSA-N
Canonic Smiles
CCC(NCc1cc(OC)ccc1OC)CO
Isomeric Smiles
c1(c(ccc(c1)OC)OC)CNC(CO)CC
Calculated Properties
JChem
Acid pKa
15.120449
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4391477
LogD (pH = 7.4)
0.17607318
Log P
1.4652475
Molar Refractivity
67.4675
Polarizability
26.710577
Polar Surface Area
50.72
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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