Molecule

ID:119617

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-2-3-4-5-6-7-11-8-9-12(13(15)16)14-10-11/h8-10H,2-7H2,1H3,(H,15,16)
InChIKey
RXWKVXFXMNGIIC-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCc1ccc(nc1)C(=O)O
Isomeric Smiles
n1c(C(=O)O)ccc(c1)CCCCCCC
Calculated Properties
JChem
Acid pKa
1.1307569
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2731965
LogD (pH = 7.4)
1.0101167
Log P
2.430069
Molar Refractivity
63.4325
Polarizability
24.572672
Polar Surface Area
50.19
Rotatable Bonds
7
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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