Molecule

ID:115440

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₂
Molecular Mass
253.2958
Exact Mass
253.11027873
Charge
0
InChI
InChI=1S/C16H15NO2/c18-15-8-4-7-14-13(15)9-10-17(16(14)19)11-12-5-2-1-3-6-12/h1-8,18H,9-11H2
InChIKey
UDVYFBKUGQIOAV-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CCc2c1cccc2O)Cc1ccccc1
Isomeric Smiles
C1(=O)N(CCc2c1cccc2O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
8.646521
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7317266
LogD (pH = 7.4)
2.7082522
Log P
2.7320344
Molar Refractivity
74.8329
Polarizability
28.14832
Polar Surface Area
40.54
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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