Molecule

ID:45282

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₂
Molecular Mass
209.28476
Exact Mass
209.14157885
Charge
0
InChI
InChI=1S/C12H19NO2/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8H,3-4,7,9,13H2,1-2H3
InChIKey
KDBHTBKQLVCHLZ-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1OC)CN
Isomeric Smiles
c1(c(ccc(c1)CN)OCCCC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8727435
LogD (pH = 7.4)
0.12264937
Log P
2.1075706
Molar Refractivity
61.3314
Polarizability
24.256126
Polar Surface Area
44.48
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
No Data Available
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Molecule Details
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References
Bioactivity
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