Molecule

ID:80669

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₂
Molecular Mass
194.23036
Exact Mass
194.1055277
Charge
0
InChI
InChI=1S/C10H14N2O2/c13-8-9-1-2-10(11-7-9)12-3-5-14-6-4-12/h1-2,7,13H,3-6,8H2
InChIKey
NXKXCMMRCZMJRJ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(nc1)N1CCOCC1
Isomeric Smiles
N1(c2ccc(cn2)CO)CCOCC1
Calculated Properties
JChem
Acid pKa
14.840743
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.080029264
LogD (pH = 7.4)
0.4571584
Log P
0.47222456
Molar Refractivity
54.5336
Polarizability
20.3663
Polar Surface Area
45.59
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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