Molecule

ID:53822

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃N₃S
Molecular Mass
257.2349496
Exact Mass
257.02345287
Charge
0
InChI
InChI=1S/C10H6F3N3S/c1-4-2-5(10(11,12)13)7-8(15)6(3-14)17-9(7)16-4/h2H,15H2,1H3
InChIKey
XJKNYGYNTGJUJP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1sc2c(c1N)c(cc(n2)C)C(F)(F)F
Isomeric Smiles
c1(N)c(sc2c1c(cc(n2)C)C(F)(F)F)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1678882
LogD (pH = 7.4)
2.1678886
Log P
2.1678886
Molar Refractivity
57.9651
Polarizability
20.92716
Polar Surface Area
62.7
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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