Molecule

ID:115302

General Information
Structure
MolImage
Molecular Formula
C₉H₈FN₃S
Molecular Mass
209.2433232
Exact Mass
209.04229649
Charge
0
InChI
InChI=1S/C9H8FN3S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,11H2,(H,12,13)
InChIKey
SEULEDUVYOUXCQ-UHFFFAOYSA-N
Canonic Smiles
NNc1scc(n1)c1ccc(cc1)F
Isomeric Smiles
n1c(scc1c1ccc(cc1)F)NN
Calculated Properties
JChem
Acid pKa
4.132316
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5648055
LogD (pH = 7.4)
2.5827732
Log P
2.883709
Molar Refractivity
55.427
Polarizability
21.263926
Polar Surface Area
50.94
Rotatable Bonds
2
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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