Molecule

ID:115133

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇FN₄S
Molecular Mass
246.2634832
Exact Mass
246.03754546
Charge
0
InChI
InChI=1S/C11H7FN4S/c12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17)
InChIKey
CUQSGIOVKIRVCF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1ncc2c1ncnc2S
Isomeric Smiles
n1(c2c(cn1)c(ncn2)S)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
7.250773
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3447845
LogD (pH = 7.4)
1.9925996
Log P
2.3522606
Molar Refractivity
65.904
Polarizability
25.17983
Polar Surface Area
43.6
Rotatable Bonds
1
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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