Molecule

ID:31300

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₂
Molecular Mass
209.28476
Exact Mass
209.14157885
Charge
0
InChI
InChI=1S/C12H19NO2/c1-9(2)11-5-3-4-6-12(11)15-8-10(14)7-13/h3-6,9-10,14H,7-8,13H2,1-2H3
InChIKey
HIGYZZYUTJWRJR-UHFFFAOYSA-N
Canonic Smiles
NCC(COc1ccccc1C(C)C)O
Isomeric Smiles
c1(c(OCC(O)CN)cccc1)C(C)C
Calculated Properties
JChem
Acid pKa
14.095929
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3341959
LogD (pH = 7.4)
-0.25960532
Log P
1.6332649
Molar Refractivity
60.6243
Polarizability
24.123482
Polar Surface Area
55.48
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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