Molecule

ID:30631

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-5-7(3-4-8(11)12)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
NKTYLFMWIMKAKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)n[nH]c1C
Isomeric Smiles
c1(c([nH]nc1C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.366681
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.62328416
LogD (pH = 7.4)
-2.332936
Log P
0.33290857
Molar Refractivity
45.3952
Polarizability
16.73941
Polar Surface Area
65.98
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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