Molecule

ID:30706

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₂
Molecular Mass
231.29028
Exact Mass
231.12592879
Charge
0
InChI
InChI=1S/C14H17NO2/c1-15-9-13(16)10-17-14-7-6-11-4-2-3-5-12(11)8-14/h2-8,13,15-16H,9-10H2,1H3
InChIKey
HLHFHHPIYHTRLK-UHFFFAOYSA-N
Canonic Smiles
CNCC(COc1ccc2c(c1)cccc2)O
Isomeric Smiles
c12cc(OCC(O)CNC)ccc1cccc2
Calculated Properties
JChem
Acid pKa
14.088858
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3615762
LogD (pH = 7.4)
-0.2610898
Log P
1.810313
Molar Refractivity
67.6583
Polarizability
28.068369
Polar Surface Area
41.49
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
No Data Available
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Molecule Details
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References
Bioactivity
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