Molecule

ID:115919

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
WDIFSCKLWBVBLR-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1nc(O)nc(c1)C(=O)O)C
Isomeric Smiles
n1c(nc(cc1C(=O)O)CC(C)C)O
Calculated Properties
JChem
Acid pKa
3.440032
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.017563589
LogD (pH = 7.4)
-1.3606173
Log P
2.0318832
Molar Refractivity
49.9014
Polarizability
18.857182
Polar Surface Area
83.31
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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