Molecule

ID:26253

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₂N₂S
Molecular Mass
212.2191464
Exact Mass
212.02197564
Charge
0
InChI
InChI=1S/C9H6F2N2S/c10-5-1-2-6(7(11)3-5)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
InChIKey
HKUPOLYVZQLXKP-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)c1csc(n1)N
Isomeric Smiles
n1c(c2c(cc(cc2)F)F)csc1N
Calculated Properties
JChem
Acid pKa
16.62973
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7937937
LogD (pH = 7.4)
2.8056884
Log P
2.8058422
Molar Refractivity
50.6371
Polarizability
19.57209
Polar Surface Area
38.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation