Molecule

ID:41728

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO
Molecular Mass
201.2643
Exact Mass
201.11536411
Charge
0
InChI
InChI=1S/C13H15NO/c1-10-3-4-11(2)14(10)13-7-5-12(9-15)6-8-13/h3-8,15H,9H2,1-2H3
InChIKey
IWIUMZSUGZEFOJ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)n1c(C)ccc1C
Isomeric Smiles
n1(c(ccc1C)C)c1ccc(cc1)CO
Calculated Properties
JChem
Acid pKa
15.123036
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7555
LogD (pH = 7.4)
1.7555
Log P
1.7555
Molar Refractivity
72.9257
Polarizability
24.33008
Polar Surface Area
25.16
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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