Molecule

ID:113881

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀FN₅S₂
Molecular Mass
319.3804032
Exact Mass
319.03616557
Charge
0
InChI
InChI=1S/C13H10FN5S2/c14-9-2-4-10(5-3-9)19-11(17-18-13(19)20)8-21-12-15-6-1-7-16-12/h1-7H,8H2,(H,18,20)
InChIKey
NMDATEPDJDKNIH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1c(nnc1S)CSc1ncccn1
Isomeric Smiles
n1(c(nnc1CSc1ncccn1)S)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
7.0723186
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9844652
LogD (pH = 7.4)
1.5258123
Log P
1.9957
Molar Refractivity
95.3785
Polarizability
31.999819
Polar Surface Area
56.49
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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