Molecule

ID:59002

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈FN₃S
Molecular Mass
233.2647232
Exact Mass
233.04229649
Charge
0
InChI
InChI=1S/C11H8FN3S/c12-6-1-2-9-7(3-6)8(4-14-9)10-5-16-11(13)15-10/h1-5,14H,(H2,13,15)
InChIKey
MCCHXHLIHNCROC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)c(c[nH]2)c1csc(n1)N
Isomeric Smiles
c1(ccc2[nH]cc(c2c1)c1nc(sc1)N)F
Calculated Properties
JChem
Acid pKa
14.604805
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7487502
LogD (pH = 7.4)
2.761734
Log P
2.7619023
Molar Refractivity
61.5072
Polarizability
25.03441
Polar Surface Area
54.7
Rotatable Bonds
1
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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