Molecule

ID:22686

General Information
Structure
Molecular Formula
C₁₄H₁₄N₂O₂
Molecular Mass
242.27316
Exact Mass
242.1055277
Charge
0
InChI
InChI=1S/C14H14N2O2/c15-11-6-8-12(9-7-11)16-14(17)10-18-13-4-2-1-3-5-13/h1-9H,10,15H2,(H,16,17)
InChIKey
BKTOTYLPLPCSKV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)N)COc1ccccc1
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)COc1ccccc1
Calculated Properties
JChem
Acid pKa
12.792633
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.890113
LogD (pH = 7.4)
1.8988199
Log P
1.8989338
Molar Refractivity
71.5835
Polarizability
26.616774
Polar Surface Area
64.35
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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