Molecule

ID:31179

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-10-11(13(15)16)6-5-7-12(10)14-8-3-2-4-9-14/h5-7H,2-4,8-9H2,1H3,(H,15,16)
InChIKey
RZQWNANFHHDHHJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1C)N1CCCCC1
Isomeric Smiles
c1(c(N2CCCCC2)cccc1C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.2446806
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4908544
LogD (pH = 7.4)
0.45615903
Log P
1.5307026
Molar Refractivity
64.926
Polarizability
24.033894
Polar Surface Area
40.54
Rotatable Bonds
2
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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