Molecule

ID:116243

General Information
Structure
Molecular Formula
C₁₁H₁₁F₂N₃S
Molecular Mass
255.2869464
Exact Mass
255.06417481
Charge
0
InChI
InChI=1S/C11H11F2N3S/c12-7-5-8(13)10-9(6-7)17-11(15-10)16-3-1-14-2-4-16/h5-6,14H,1-4H2
InChIKey
ZVGLKBTWBHSASG-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c2c(c1)sc(n2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2F)F)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.25474826
LogD (pH = 7.4)
1.356313
Log P
2.6552413
Molar Refractivity
62.2188
Polarizability
24.297855
Polar Surface Area
28.16
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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