Molecule

ID:94059

General Information
Structure
MolImage
Molecular Formula
C₁₂H₄ClF₁₇N₂
Molecular Mass
534.5994144
Exact Mass
533.97915556
Charge
0
InChI
InChI=1S/C12H4ClF17N2/c1-2-3(13)4(32-31-2)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h1H3,(H,31,32)
InChIKey
MITNXDIOSJJUOC-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1Cl)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
[nH]1c(c(c(n1)C(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl)C
Calculated Properties
JChem
Acid pKa
13.2175665
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.249232
LogD (pH = 7.4)
7.249233
Log P
7.2492337
Molar Refractivity
67.9776
Polarizability
25.400482
Polar Surface Area
28.68
Rotatable Bonds
8
Lipinski's Rule of Five
false
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