Molecule

ID:44788

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₃
Molecular Mass
239.31074
Exact Mass
239.15214354
Charge
0
InChI
InChI=1S/C13H21NO3/c1-9(2)14-8-13(15)10-5-11(16-3)7-12(6-10)17-4/h5-7,9,13-15H,8H2,1-4H3
InChIKey
AOFVOHIPSQYJEE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)C(CNC(C)C)O
Isomeric Smiles
c1(cc(cc(c1)OC)OC)C(CNC(C)C)O
Calculated Properties
JChem
Acid pKa
14.004552
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8147395
LogD (pH = 7.4)
-0.7256235
Log P
1.3593001
Molar Refractivity
67.3623
Polarizability
26.70893
Polar Surface Area
50.72
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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