Molecule

ID:34877

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-2-18-10-5-3-9(4-6-10)13-14-11(19-15-13)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKey
WKJJPENOGQVARC-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1noc(n1)CCC(=O)O
Isomeric Smiles
n1c(noc1CCC(=O)O)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
4.1970773
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9866422
LogD (pH = 7.4)
-0.74578094
Log P
2.3084328
Molar Refractivity
78.631
Polarizability
26.153883
Polar Surface Area
85.45
Rotatable Bonds
6
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