Molecule

ID:96080

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆ClF₃N₂OS
Molecular Mass
306.6913496
Exact Mass
305.98414616
Charge
0
InChI
InChI=1S/C11H6ClF3N2OS/c12-9-8(10(16)18)5(11(13,14)15)4-6(17-9)7-2-1-3-19-7/h1-4H,(H2,16,18)
InChIKey
ZKAHMMFRFHJEIJ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(Cl)nc(cc1C(F)(F)F)c1cccs1
Isomeric Smiles
n1c(c(c(cc1c1cccs1)C(F)(F)F)C(=O)N)Cl
Calculated Properties
JChem
Acid pKa
11.449247
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.118508
LogD (pH = 7.4)
3.1185424
Log P
3.1185079
Molar Refractivity
66.4734
Polarizability
25.10546
Polar Surface Area
55.98
Rotatable Bonds
3
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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