Molecule

ID:45396

General Information
Structure
Molecular Formula
C₁₀H₁₄N₂O₂
Molecular Mass
194.23036
Exact Mass
194.1055277
Charge
0
InChI
InChI=1S/C10H14N2O2/c1-7-8(11)4-3-5-9(7)12-10(13)6-14-2/h3-5H,6,11H2,1-2H3,(H,12,13)
InChIKey
QNPAVQXNHKIPNA-UHFFFAOYSA-N
Canonic Smiles
Cc1c(NC(=O)COC)cccc1N
Isomeric Smiles
c1(c(NC(=O)COC)cccc1N)C
Calculated Properties
JChem
Acid pKa
13.069297
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7113761
LogD (pH = 7.4)
0.72120243
Log P
0.72133005
Molar Refractivity
57.116
Polarizability
20.6528
Polar Surface Area
64.35
Rotatable Bonds
3
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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