Molecule

ID:57248

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₂N₄S
Molecular Mass
242.2484264
Exact Mass
242.04377372
Charge
0
InChI
InChI=1S/C9H8F2N4S/c10-6-1-5(2-7(11)4-6)3-8-13-14-9(16)15(8)12/h1-2,4H,3,12H2,(H,14,16)
InChIKey
HIHCUKAGLGYTCH-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(cc(c1)F)Cc1nnc(n1N)S
Isomeric Smiles
n1nc(n(c1Cc1cc(cc(c1)F)F)N)S
Calculated Properties
JChem
Acid pKa
6.8036275
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9286514
LogD (pH = 7.4)
0.31448948
Log P
0.9489907
Molar Refractivity
62.2023
Polarizability
21.312391
Polar Surface Area
56.73
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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