Molecule

ID:62577

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c1-6-8(5-11-7(2)12-6)9(13)4-10(14)15-3/h5H,4H2,1-3H3
InChIKey
OSRRDJLAFCBZDM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1cnc(nc1C)C
Isomeric Smiles
c1(C(=O)CC(=O)OC)c(nc(nc1)C)C
Calculated Properties
JChem
Acid pKa
10.242085
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.14516993
LogD (pH = 7.4)
0.14458066
Log P
0.14520475
Molar Refractivity
53.4542
Polarizability
20.319517
Polar Surface Area
69.15
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
No Data Available
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Molecule Details
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References
Bioactivity
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