Molecule

ID:43870

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c15-9-11-1-3-13(4-2-11)14-7-5-12(10-16)6-8-14/h1-4,9,12,16H,5-8,10H2
InChIKey
FMFVJLCTVMBVMX-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(CC1)c1ccc(cc1)C=O
Isomeric Smiles
N1(c2ccc(C=O)cc2)CCC(CC1)CO
Calculated Properties
JChem
Acid pKa
15.467152
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5586444
LogD (pH = 7.4)
1.5722758
Log P
1.5724523
Molar Refractivity
65.6129
Polarizability
24.298437
Polar Surface Area
40.54
Rotatable Bonds
3
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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