Molecule

ID:18629

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-18-10-5-2-4-9(8-10)13-14-11(19-15-13)6-3-7-12(16)17/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)
InChIKey
XIEZHLBJOFYUQX-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1noc(n1)CCCC(=O)O
Isomeric Smiles
n1c(noc1CCCC(=O)O)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
4.276029
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1315928
LogD (pH = 7.4)
-0.61791444
Log P
2.378888
Molar Refractivity
78.4834
Polarizability
26.157284
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