Molecule

ID:71852

General Information
Structure
Molecular Formula
C₈H₇FN₄S
Molecular Mass
210.2313832
Exact Mass
210.03754546
Charge
0
InChI
InChI=1S/C8H7FN4S/c9-6-3-1-2-5(4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKey
KLVHRIFSTZCJCS-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)c1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1c1cc(ccc1)F)S)N
Calculated Properties
JChem
Acid pKa
7.3047066
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.86710715
LogD (pH = 7.4)
0.5421793
Log P
0.8736545
Molar Refractivity
67.9249
Polarizability
20.423498
Polar Surface Area
56.73
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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