Molecule

ID:31177

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-10-5-6-11(13(15)16)9-12(10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
InChIKey
RPSIVZIUDOKBNU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N1CCCCC1)C
Isomeric Smiles
c1(N2CCCCC2)cc(C(=O)O)ccc1C
Calculated Properties
JChem
Acid pKa
3.476325
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7832369
LogD (pH = 7.4)
0.69685507
Log P
1.8233286
Molar Refractivity
64.926
Polarizability
24.032894
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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