Molecule

ID:53828

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂
Molecular Mass
249.30886
Exact Mass
249.14772686
Charge
0
InChI
InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-15-11(14)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,14,15)(H,16,17)
InChIKey
OFHSGIRZKLLPRM-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\NC(=O)OC(C)(C)C)/Cc1ccccc1
Isomeric Smiles
c1(C/C(=N/NC(=O)OC(C)(C)C)/N)ccccc1
Calculated Properties
JChem
Acid pKa
8.969172
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9420583
LogD (pH = 7.4)
1.9469739
Log P
1.9576811
Molar Refractivity
69.6621
Polarizability
26.983871
Polar Surface Area
76.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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