Molecule
ID:28550
General Information
Molecular Formula
C₄H₃F₂N₅S
Molecular Mass
191.1619264
Exact Mass
191.00772256
Charge
0
InChI
InChI=1S/C4H3F2N5S/c5-1(6)2-8-9-4-11(2)10-3(7)12-4/h1H,(H2,7,10)
InChIKey
WYCCPZJZEKQULD-UHFFFAOYSA-N
Canonic Smiles
Nc1nn2c(s1)nnc2C(F)F
Isomeric Smiles
n12c(sc(n2)N)nnc1C(F)F
Calculated Properties
JChem
Acid pKa
14.542125
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2153082
LogD (pH = 7.4)
0.21530825
Log P
0.21530828
Molar Refractivity
60.5785
Polarizability
13.22349
Polar Surface Area
69.1
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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