Molecule

ID:71398

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClF₃N₄
Molecular Mass
236.5816696
Exact Mass
236.00765849
Charge
0
InChI
InChI=1S/C7H4ClF3N4/c8-4-1-3(7(9,10)11)2-15-5(4)13-6(12)14-15/h1-2H,(H2,12,14)
InChIKey
LLAPLJGOFXCNFY-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(Cl)c2n(c1)nc(n2)N)(F)F
Isomeric Smiles
c12n(nc(n1)N)cc(C(F)(F)F)cc2Cl
Calculated Properties
JChem
Acid pKa
15.136055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4963946
LogD (pH = 7.4)
2.4965582
Log P
2.4965603
Molar Refractivity
60.1766
Polarizability
16.9795
Polar Surface Area
56.21
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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