Molecule
ID:121270
General Information
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-8-6-9(2)15(14-8)11-7-10(13(16)17)4-5-12(11)18-3/h4-7H,1-3H3,(H,16,17)
InChIKey
DUQZCVLLRKTZHB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1n1nc(cc1C)C)C(=O)O
Isomeric Smiles
n1(c2cc(C(=O)O)ccc2OC)nc(cc1C)C
Calculated Properties
JChem
Acid pKa
4.2557244
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.59987485
LogD (pH = 7.4)
-1.1217313
Log P
1.6509893
Molar Refractivity
67.8803
Polarizability
25.784487
Polar Surface Area
64.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
Bioactivity
Loading...