Molecule

ID:116280

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀FN₃S
Molecular Mass
259.3020032
Exact Mass
259.05794656
Charge
0
InChI
InChI=1S/C13H10FN3S/c14-10-5-3-6-11-12(10)17-13(18-11)16-8-9-4-1-2-7-15-9/h1-7H,8H2,(H,16,17)
InChIKey
YANYTMOBXJEDJA-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1nc(s2)NCc1ccccn1
Isomeric Smiles
n1c(sc2c1c(F)ccc2)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
14.09516
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.999942
LogD (pH = 7.4)
3.001455
Log P
3.0014744
Molar Refractivity
68.9457
Polarizability
26.939148
Polar Surface Area
37.81
Rotatable Bonds
3
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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