Molecule

ID:115013

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₂O₄
Molecular Mass
266.2251432
Exact Mass
266.07028506
Charge
0
InChI
InChI=1S/C12H11FN2O4/c13-8-3-1-2-4-9(8)15-11(17)7(5-6-16)10(14-15)12(18)19/h1-4,14,16H,5-6H2,(H,18,19)
InChIKey
KYRVPHKLRDCFQC-UHFFFAOYSA-N
Canonic Smiles
OCCc1c([nH]n(c1=O)c1ccccc1F)C(=O)O
Isomeric Smiles
n1(c(=O)c(c([nH]1)C(=O)O)CCO)c1c(F)cccc1
Calculated Properties
JChem
Acid pKa
2.8301837
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.7045885
LogD (pH = 7.4)
-1.793387
Log P
0.24857402
Molar Refractivity
74.7244
Polarizability
23.73353
Polar Surface Area
89.87
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