Molecule

ID:27555

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-9(15)10-5-7-12(8-6-10)14-13(16)11-3-2-4-11/h5-8,11H,2-4H2,1H3,(H,14,16)
InChIKey
NAOHHWBLDUSUQE-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCC1)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)C)cc1)C1CCC1
Calculated Properties
JChem
Acid pKa
13.501188
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9929686
LogD (pH = 7.4)
1.9929683
Log P
1.9929686
Molar Refractivity
63.324
Polarizability
23.735693
Polar Surface Area
46.17
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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