Molecule

ID:52868

General Information
Structure
Molecular Formula
C₈H₄ClF₃N₂
Molecular Mass
220.5789696
Exact Mass
220.00151048
Charge
0
InChI
InChI=1S/C8H4ClF3N2/c9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h1-3H,(H,13,14)
InChIKey
CZQXWSPZVZKNRM-UHFFFAOYSA-N
Canonic Smiles
Clc1[nH]c2c(n1)cc(cc2)C(F)(F)F
Isomeric Smiles
c12c(ccc(c1)C(F)(F)F)[nH]c(n2)Cl
Calculated Properties
JChem
Acid pKa
9.115974
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0490022
LogD (pH = 7.4)
3.0440874
Log P
3.0513668
Molar Refractivity
45.9681
Polarizability
17.778448
Polar Surface Area
28.68
Rotatable Bonds
1
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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