Molecule

ID:114068

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-3-18-10-6-4-9(5-7-10)11-8-12(13(16)17)15(2)14-11/h4-8H,3H2,1-2H3,(H,16,17)
InChIKey
ATLYDGJDRLAJCV-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1cc(n(n1)C)C(=O)O
Isomeric Smiles
c1(n(nc(c1)c1ccc(cc1)OCC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.27813
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.0013073198
LogD (pH = 7.4)
-1.2210153
Log P
2.2109022
Molar Refractivity
78.0711
Polarizability
26.534857
Polar Surface Area
64.35
Rotatable Bonds
4
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