Molecule

ID:40728

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₅
Molecular Mass
276.24478
Exact Mass
276.07462149
Charge
0
InChI
InChI=1S/C13H12N2O5/c1-19-9-5-3-8(4-6-9)15-11(17)7-10(16)12(14-15)13(18)20-2/h3-7,16H,1-2H3
InChIKey
IDXWGPJZRWLHPP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1nc(C(=O)OC)c(cc1=O)O
Isomeric Smiles
n1c(c(cc(=O)n1c1ccc(cc1)OC)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
4.41099
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.39761165
LogD (pH = 7.4)
-1.3604426
Log P
1.5190629
Molar Refractivity
70.1063
Polarizability
26.32658
Polar Surface Area
88.43
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