Molecule

ID:30928

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₃
Molecular Mass
184.19248
Exact Mass
184.08479225
Charge
0
InChI
InChI=1S/C8H12N2O3/c1-5(2)8-9-6(13-10-8)3-4-7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKey
FWPKNMGXOWKKGU-UHFFFAOYSA-N
Canonic Smiles
CC(c1noc(n1)CCC(=O)O)C
Isomeric Smiles
n1c(noc1CCC(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
4.075177
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.05912402
LogD (pH = 7.4)
-1.6399667
Log P
1.4970248
Molar Refractivity
45.8339
Polarizability
17.049736
Polar Surface Area
76.22
Rotatable Bonds
4
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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