Molecule

ID:11061

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c15-13(16)7-3-4-8-14-9-11-5-1-2-6-12(11)10-14/h1-2,5-6H,3-4,7-10H2,(H,15,16)
InChIKey
MAIUSPSELRFJHV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCN1Cc2c(C1)cccc2
Isomeric Smiles
N1(Cc2c(C1)cccc2)CCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1286993
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.61162186
LogD (pH = 7.4)
-0.64008015
Log P
-0.6026462
Molar Refractivity
63.2953
Polarizability
24.517435
Polar Surface Area
40.54
Rotatable Bonds
5
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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