Molecule

ID:50465

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c15-13(16)8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKey
ORDUYLTUETZOEW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCN(C1)Cc1ccccc1
Isomeric Smiles
N1(CC(CC(=O)O)CC1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.1876173
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.93732035
LogD (pH = 7.4)
-0.92190176
Log P
-0.9213529
Molar Refractivity
62.8797
Polarizability
24.522387
Polar Surface Area
40.54
Rotatable Bonds
4
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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