Molecule

ID:16889

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-7-4-8(2)13-11(5-7)10(6-12(15)16)9(3)14-13/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKey
UEEPPNNQZQTJMO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
Isomeric Smiles
c12c(c(cc(c2)C)C)[nH]c(c1CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.8898478
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2312272
LogD (pH = 7.4)
0.46434042
Log P
2.93616
Molar Refractivity
63.6842
Polarizability
25.016825
Polar Surface Area
53.09
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
No Data Available
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Molecule Details
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References
Bioactivity
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