Molecule

ID:14935

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)
InChIKey
RNCCMTVMMFUIKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)CN1CCCCC1
Isomeric Smiles
c1(CN2CCCCC2)ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5935686
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.31144598
LogD (pH = 7.4)
-0.3114573
Log P
-0.30853638
Molar Refractivity
63.9989
Polarizability
24.491856
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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