Molecule

ID:96221

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀F₈N₂O₉
Molecular Mass
512.3038256
Exact Mass
512.10410599
Charge
0
InChI
InChI=1S/2C7H9F4NO4.H2O/c2*1-2-16-5(14)6(15,7(9,10)11)12-4(13)3-8;/h2*15H,2-3H2,1H3,(H,12,13);1H2
InChIKey
KEGSDZFNEDTAFJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(F)(F)F)(NC(=O)CF)O.CCOC(=O)C(C(F)(F)F)(NC(=O)CF)O.O
Isomeric Smiles
N(C(C(F)(F)F)(C(=O)OCC)O)C(=O)CF.N(C(C(F)(F)F)(C(=O)OCC)O)C(=O)CF.O
Calculated Properties
JChem
Acid pKa
6.026124
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.27773827
LogD (pH = 7.4)
-0.6193884
Log P
0.3774745
Molar Refractivity
41.7128
Polarizability
16.132376
Polar Surface Area
75.63
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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