Molecule

ID:43639

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₆IN₂O₂
Molecular Mass
452.0910692
Exact Mass
451.94564479
Charge
0
InChI
InChI=1S/C12H7F6IN2O2/c1-2-23-10(22)7-8(12(16,17)18)20-9-6(19)3-5(4-21(7)9)11(13,14)15/h3-4H,2H2,1H3
InChIKey
COZNRFFDIHIHGT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1n2cc(cc(c2nc1C(F)(F)F)I)C(F)(F)F
Isomeric Smiles
c1(c(n2c(n1)c(cc(c2)C(F)(F)F)I)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1103077
LogD (pH = 7.4)
4.110327
Log P
4.1103272
Molar Refractivity
77.5257
Polarizability
28.132559
Polar Surface Area
43.6
Rotatable Bonds
5
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