Molecule

ID:11683

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₃
Molecular Mass
225.28416
Exact Mass
225.13649347
Charge
0
InChI
InChI=1S/C12H19NO3/c1-15-11-5-4-10(8-12(11)16-2)9-13-6-3-7-14/h4-5,8,13-14H,3,6-7,9H2,1-2H3
InChIKey
HIKXKHNWFNPXLJ-UHFFFAOYSA-N
Canonic Smiles
OCCCNCc1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(ccc(c1)CNCCCO)OC)OC
Calculated Properties
JChem
Acid pKa
15.933823
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5236578
LogD (pH = 7.4)
-1.1960477
Log P
0.5861098
Molar Refractivity
63.3901
Polarizability
24.872057
Polar Surface Area
50.72
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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