Molecule

ID:57782

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₅
Molecular Mass
278.26066
Exact Mass
278.09027156
Charge
0
InChI
InChI=1S/C13H14N2O5/c1-18-9-4-3-8(7-10(9)19-2)13-14-11(20-15-13)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKey
QYZVRXJSSXDRLV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1noc(n1)CCC(=O)O
Isomeric Smiles
n1c(noc1CCC(=O)O)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
3.916072
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.17171346
LogD (pH = 7.4)
-1.4707019
Log P
1.7625647
Molar Refractivity
80.3456
Polarizability
26.877048
Polar Surface Area
94.68
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