Molecule

ID:24117

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-3-6-14-8-10(9-15)12-7-11(16-2)4-5-13(12)14/h4-5,7-9H,3,6H2,1-2H3
InChIKey
KNBADAAZAKZNQS-UHFFFAOYSA-N
Canonic Smiles
CCCn1cc(c2c1ccc(c2)OC)C=O
Isomeric Smiles
c12c(c(cn1CCC)C=O)cc(cc2)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7298453
LogD (pH = 7.4)
2.7298453
Log P
2.7298453
Molar Refractivity
64.361
Polarizability
25.40934
Polar Surface Area
31.23
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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