Molecule

ID:34500

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-2-12-8(11)3-5-10-6-4-9-7-10/h4,6-7H,2-3,5H2,1H3
InChIKey
KKKUPBGJXHDOFE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCn1cncc1
Isomeric Smiles
n1cn(cc1)CCC(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.23626745
LogD (pH = 7.4)
0.2279706
Log P
0.2961499
Molar Refractivity
44.2112
Polarizability
17.141275
Polar Surface Area
44.12
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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