Molecule

ID:116365

General Information
Structure
Molecular Formula
C₁₃H₁₃FN₄S
Molecular Mass
276.3325232
Exact Mass
276.08449566
Charge
0
InChI
InChI=1S/C13H13FN4S/c14-10-2-3-11-12(8-10)19-13(17-11)16-4-1-6-18-7-5-15-9-18/h2-3,5,7-9H,1,4,6H2,(H,16,17)
InChIKey
KDSQKGUBCVJYDZ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)sc(n2)NCCCn1cncc1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)F)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
15.688346
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.843727
LogD (pH = 7.4)
2.3113785
Log P
2.3800886
Molar Refractivity
73.8181
Polarizability
28.26586
Polar Surface Area
42.74
Rotatable Bonds
5
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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