Molecule

ID:30957

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c15-13(16)12-7-3-2-6-11(12)10-14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10H2,(H,15,16)
InChIKey
SETGNIQLYMGVGH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1CN1CCCCC1
Isomeric Smiles
C(=O)(c1c(CN2CCCCC2)cccc1)O
Calculated Properties
JChem
Acid pKa
3.1289732
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.30912015
LogD (pH = 7.4)
-0.3120947
Log P
-0.30819833
Molar Refractivity
63.9989
Polarizability
24.492231
Polar Surface Area
40.54
Rotatable Bonds
3
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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