Molecule

ID:99731

General Information
Structure
Molecular Formula
C₉H₃ClF₆N₂
Molecular Mass
288.5769392
Exact Mass
287.98889511
Charge
0
InChI
InChI=1S/C9H3ClF6N2/c10-4-1-3(8(11,12)13)2-5-6(4)18-7(17-5)9(14,15)16/h1-2H,(H,17,18)
InChIKey
HFYXCTCSRYBQIL-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cc2c1[nH]c(n2)C(F)(F)F)C(F)(F)F
Isomeric Smiles
[nH]1c(nc2cc(cc(c12)Cl)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.112945
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.995334
LogD (pH = 7.4)
3.9300864
Log P
3.9967904
Molar Refractivity
51.1979
Polarizability
19.342537
Polar Surface Area
28.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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