Molecule

ID:97499

General Information
Structure
MolImage
Molecular Formula
C₁₇H₆ClF₁₇N₂
Molecular Mass
596.6687944
Exact Mass
595.99480562
Charge
0
InChI
InChI=1S/C17H6ClF17N2/c18-7-8(6-4-2-1-3-5-6)36-37-9(7)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)35/h1-5H,(H,36,37)
InChIKey
FPUAZGIAIZZHJV-UHFFFAOYSA-N
Canonic Smiles
Clc1c([nH]nc1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
Isomeric Smiles
FC(C(C(C(C(C(C(C(c1n[nH]c(c1Cl)c1ccccc1)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
12.255803
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
8.616898
LogD (pH = 7.4)
8.616893
Log P
8.616899
Molar Refractivity
87.8416
Polarizability
33.32299
Polar Surface Area
28.68
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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