Molecule

ID:58207

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-5(2)10-4-7(8(11)12)6(3)9-10/h4-5H,1-3H3,(H,11,12)
InChIKey
JOTOIXQDQQRWDI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(nc1C)C(C)C
Isomeric Smiles
n1(cc(c(n1)C)C(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
3.2954898
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3103328
LogD (pH = 7.4)
-2.48125
Log P
0.68343693
Molar Refractivity
55.9765
Polarizability
16.721428
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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