Molecule

ID:36805

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c9-4-3-8(11)10-6-7-2-1-5-12-7/h7H,1-3,5-6H2,(H,10,11)
InChIKey
WQPYFXKRRMIJFM-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCC1CCCO1
Isomeric Smiles
C1CC(CNC(=O)CC#N)OC1
Calculated Properties
JChem
Acid pKa
8.466229
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4383113
LogD (pH = 7.4)
-0.47331867
Log P
-0.43784592
Molar Refractivity
42.9407
Polarizability
16.53796
Polar Surface Area
62.12
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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