Molecule

ID:35507

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂
Molecular Mass
196.24624
Exact Mass
196.12117776
Charge
0
InChI
InChI=1S/C10H16N2O2/c1-8(2)12-10(13)7-11-6-9-4-3-5-14-9/h3-5,8,11H,6-7H2,1-2H3,(H,12,13)
InChIKey
JANWNRPDWMPMLI-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)CNCc1ccco1)C
Isomeric Smiles
C(=O)(NC(C)C)CNCc1occc1
Calculated Properties
JChem
Acid pKa
14.983
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2543837
LogD (pH = 7.4)
0.11190927
Log P
0.25994104
Molar Refractivity
53.6678
Polarizability
20.981077
Polar Surface Area
54.27
Rotatable Bonds
5
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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