Molecule
ID:33316
General Information
Molecular Formula
C₇H₅FN₂S
Molecular Mass
168.1914032
Exact Mass
168.01574739
Charge
0
InChI
InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
InChIKey
XTTJBCKSGKYUMN-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)[nH]c(n2)S
Isomeric Smiles
c1(nc2c([nH]1)cc(cc2)F)S
Calculated Properties
JChem
Acid pKa
7.415963
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.1334176
LogD (pH = 7.4)
1.901205
Log P
2.1796632
Molar Refractivity
42.668
Polarizability
17.355066
Polar Surface Area
28.68
Rotatable Bonds
0
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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