Molecule

ID:10982

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₂
Molecular Mass
209.28476
Exact Mass
209.14157885
Charge
0
InChI
InChI=1S/C12H19NO2/c1-9-4-5-12(10(2)6-9)15-8-11(14)7-13-3/h4-6,11,13-14H,7-8H2,1-3H3
InChIKey
CCXZHDCWFJMQSJ-UHFFFAOYSA-N
Canonic Smiles
CNCC(COc1ccc(cc1C)C)O
Isomeric Smiles
c1c(OCC(O)CNC)c(cc(c1)C)C
Calculated Properties
JChem
Acid pKa
14.08884
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3242102
LogD (pH = 7.4)
-0.2237237
Log P
1.847679
Molar Refractivity
61.2905
Polarizability
24.046396
Polar Surface Area
41.49
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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