Molecule

ID:113520

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₂
Molecular Mass
209.28476
Exact Mass
209.14157885
Charge
0
InChI
InChI=1S/C12H19NO2/c1-2-12(15-9-11(14)8-13)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9,13H2,1H3
InChIKey
DVMKGKGMWDJEAY-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccccc1)OCC(CN)O
Isomeric Smiles
O(C(c1ccccc1)CC)CC(O)CN
Calculated Properties
JChem
Acid pKa
14.113605
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6298022
LogD (pH = 7.4)
-0.71287316
Log P
1.3608012
Molar Refractivity
60.4802
Polarizability
24.212748
Polar Surface Area
55.48
Rotatable Bonds
6
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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