Molecule

ID:37412

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₃NOS₂
Molecular Mass
289.2966496
Exact Mass
288.98429048
Charge
0
InChI
InChI=1S/C11H6F3NOS2/c12-11(13,14)7-4-2-1-3-6(7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5+
InChIKey
YAFQKXSDJFTZRD-VMPITWQZSA-N
Canonic Smiles
SC1=NC(=O)/C(=C\c2ccccc2C(F)(F)F)/S1
Isomeric Smiles
C\1(=C/c2c(cccc2)C(F)(F)F)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.525161
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3487208
LogD (pH = 7.4)
2.5339556
Log P
3.6088226
Molar Refractivity
68.6434
Polarizability
24.920092
Polar Surface Area
29.43
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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