Molecule

ID:97500

General Information
Structure
MolImage
Molecular Formula
C₁₅H₆ClF₁₃N₂
Molecular Mass
496.6537816
Exact Mass
496.00119274
Charge
0
InChI
InChI=1S/C15H6ClF13N2/c16-7-8(6-4-2-1-3-5-6)30-31-9(7)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)29/h1-5H,(H,30,31)
InChIKey
BTMMUSAFNUBEGT-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1n[nH]c(c1Cl)c1ccccc1)F
Isomeric Smiles
[nH]1c(c(c(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.255803
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.2156124
LogD (pH = 7.4)
7.2156076
Log P
7.2156134
Molar Refractivity
78.5056
Polarizability
29.661047
Polar Surface Area
28.68
Rotatable Bonds
7
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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