Molecule

ID:116396

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₄S
Molecular Mass
262.3059432
Exact Mass
262.06884559
Charge
0
InChI
InChI=1S/C12H11FN4S/c13-9-3-1-4-10-11(9)16-12(18-10)14-6-8-17-7-2-5-15-17/h1-5,7H,6,8H2,(H,14,16)
InChIKey
WENWUUPJFXABEY-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1nc(s2)NCCn1cccn1
Isomeric Smiles
n1c(sc2c1c(F)ccc2)NCCn1nccc1
Calculated Properties
JChem
Acid pKa
15.174028
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6425078
LogD (pH = 7.4)
2.6427794
Log P
2.6427827
Molar Refractivity
80.0046
Polarizability
26.430529
Polar Surface Area
42.74
Rotatable Bonds
4
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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