Molecule

ID:84259

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-5-18-12(17)8-6-10(13(2,3)4)15-11(16)9(8)7-14/h6H,5H2,1-4H3,(H,15,16)
InChIKey
ATDUMDBRIKHOSH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(nc(c1C#N)O)C(C)(C)C
Isomeric Smiles
n1c(c(c(cc1C(C)(C)C)C(=O)OCC)C#N)O
Calculated Properties
JChem
Acid pKa
9.9046
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1937366
LogD (pH = 7.4)
3.1924174
Log P
3.1937532
Molar Refractivity
66.9849
Polarizability
25.456
Polar Surface Area
83.21
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation