Molecule

ID:50547

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c1-7-5-8(10(15)16)9(13-6-7)14-11(17)12(2,3)4/h5-6H,1-4H3,(H,15,16)(H,13,14,17)
InChIKey
RYMMSGYQBZNNID-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C)C
Calculated Properties
JChem
Acid pKa
4.1189876
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6308209
LogD (pH = 7.4)
0.013332682
Log P
2.8351166
Molar Refractivity
65.0774
Polarizability
23.969627
Polar Surface Area
79.29
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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