Molecule

ID:95960

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃N₃S
Molecular Mass
245.2242496
Exact Mass
245.02345287
Charge
0
InChI
InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2
InChIKey
URPRRYYGDXSCNR-UHFFFAOYSA-N
Canonic Smiles
Nc1snnc1c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1nsc(c1c1ccc(cc1)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
16.473827
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8099391
LogD (pH = 7.4)
2.809977
Log P
2.8099775
Molar Refractivity
54.9542
Polarizability
20.49573
Polar Surface Area
51.8
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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