Molecule
ID:45629
General Information
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c13-10(9-4-2-6-16-9)12-5-1-3-8(7-12)11(14)15/h2,4,6,8H,1,3,5,7H2,(H,14,15)
InChIKey
JJTYFIFTNRNBSS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)c1ccco1
Isomeric Smiles
N1(C(=O)c2occc2)CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.1634974
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7927876
LogD (pH = 7.4)
-2.4974551
Log P
0.560503
Molar Refractivity
55.5486
Polarizability
20.987507
Polar Surface Area
70.75
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...