Molecule

ID:42422

General Information
Structure
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-13(2,3)10-6-4-9(5-7-10)11(14)8-12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)
InChIKey
QVTSIUCKEVJNGO-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccc(cc1)C(C)(C)C)CC(=O)O
Isomeric Smiles
C(C(=O)O)C(c1ccc(C(C)(C)C)cc1)N
Calculated Properties
JChem
Acid pKa
4.267158
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.13622509
LogD (pH = 7.4)
0.1550268
Log P
0.15544182
Molar Refractivity
63.6515
Polarizability
25.171791
Polar Surface Area
63.32
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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