Molecule

ID:30923

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-10-4-6-11(7-5-10)12(13(15)16)14-8-2-3-9-14/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKey
GLVCZQPNGPMPNZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)C)N1CCCC1
Isomeric Smiles
N1(C(C(=O)O)c2ccc(cc2)C)CCCC1
Calculated Properties
JChem
Acid pKa
1.7460394
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2065743
LogD (pH = 7.4)
-0.20731664
Log P
-0.20655307
Molar Refractivity
63.0128
Polarizability
24.442879
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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