Molecule

ID:42163

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-9(15)10-5-4-6-11(7-10)14-8-13(2,3)12(14)16/h4-7H,8H2,1-3H3
InChIKey
DRMPHEAXNKBGIA-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CC1(C)C)c1cccc(c1)C(=O)C
Isomeric Smiles
N1(C(=O)C(C1)(C)C)c1cc(C(=O)C)ccc1
Calculated Properties
JChem
Acid pKa
15.98075
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6700121
LogD (pH = 7.4)
1.6700121
Log P
1.6700121
Molar Refractivity
61.6555
Polarizability
23.7349
Polar Surface Area
37.38
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
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Molecule Details
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References
Bioactivity
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