Molecule

ID:17167

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₂
Molecular Mass
194.23036
Exact Mass
194.1055277
Charge
0
InChI
InChI=1S/C10H14N2O2/c1-2-6-3-4-8-7(5-6)9(10(13)14)12-11-8/h6H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKey
PPQQUGJFBVPEOE-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)c([nH]n2)C(=O)O
Isomeric Smiles
c12c(n[nH]c1C(=O)O)CCC(C2)CC
Calculated Properties
JChem
Acid pKa
3.5595858
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.041781273
LogD (pH = 7.4)
-1.4506509
Log P
1.9127718
Molar Refractivity
53.0871
Polarizability
19.671545
Polar Surface Area
65.98
Rotatable Bonds
2
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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