Molecule
ID:41059
General Information
Molecular Formula
C₁₃H₁₁FN₄S
Molecular Mass
274.3166432
Exact Mass
274.06884559
Charge
0
InChI
InChI=1S/C13H11FN4S/c14-11-2-1-3-12(17-11)18-5-4-8-9(6-15)13(16)19-10(8)7-18/h1-3H,4-5,7,16H2
InChIKey
DPOJYEHIKUNJRB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc2c1CCN(C2)c1cccc(n1)F
Isomeric Smiles
c1(c(sc2c1CCN(c1nc(F)ccc1)C2)N)C#N
Calculated Properties
JChem
Acid pKa
19.295614
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.865113
LogD (pH = 7.4)
2.8651166
Log P
2.8651166
Molar Refractivity
74.2683
Polarizability
26.23287
Polar Surface Area
65.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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