Molecule

ID:80758

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₂
Molecular Mass
194.23036
Exact Mass
194.1055277
Charge
0
InChI
InChI=1S/C10H14N2O2/c13-8-9-2-1-3-11-10(9)12-4-6-14-7-5-12/h1-3,13H,4-8H2
InChIKey
WESHZTWFDUKWGL-UHFFFAOYSA-N
Canonic Smiles
OCc1cccnc1N1CCOCC1
Isomeric Smiles
N1(c2ncccc2CO)CCOCC1
Calculated Properties
JChem
Acid pKa
14.645116
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.13553293
LogD (pH = 7.4)
0.45405018
Log P
0.47222456
Molar Refractivity
54.5336
Polarizability
20.36658
Polar Surface Area
45.59
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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