Molecule

ID:115562

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉FN₄S
Molecular Mass
236.2686632
Exact Mass
236.05319553
Charge
0
InChI
InChI=1S/C10H9FN4S/c11-7-1-3-8(4-2-7)14-5-6-15-9(14)12-13-10(15)16/h1-4H,5-6H2,(H,13,16)
InChIKey
LPPXEZKRYNZZDO-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)N1CCn2c1nnc2S
Isomeric Smiles
c12n(c(nn1)S)CCN2c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
7.373183
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2088006
LogD (pH = 7.4)
1.9168167
Log P
2.2144861
Molar Refractivity
62.7124
Polarizability
22.646122
Polar Surface Area
33.95
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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