Molecule

ID:6593

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₂N₂S
Molecular Mass
186.1818664
Exact Mass
186.00632558
Charge
0
InChI
InChI=1S/C7H4F2N2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)
InChIKey
DDKKXSCVPKDRRS-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c2c(c1)sc(n2)N
Isomeric Smiles
c1(sc2c(n1)c(cc(c2)F)F)N
Calculated Properties
JChem
Acid pKa
16.838594
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2519443
LogD (pH = 7.4)
2.2541711
Log P
2.2541997
Molar Refractivity
41.7352
Polarizability
16.192757
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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