Molecule

ID:116760

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈F₃N₅S
Molecular Mass
321.3650296
Exact Mass
321.12350126
Charge
0
InChI
InChI=1S/C12H18F3N5S/c1-21-11-17-9(12(13,14)15)8-10(18-11)20-6-4-19(3-2-16)5-7-20/h8H,2-7,16H2,1H3
InChIKey
KPIDMQUKXCGXEM-UHFFFAOYSA-N
Canonic Smiles
NCCN1CCN(CC1)c1nc(SC)nc(c1)C(F)(F)F
Isomeric Smiles
n1c(cc(C(F)(F)F)nc1SC)N1CCN(CC1)CCN
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7344426
LogD (pH = 7.4)
0.42975995
Log P
2.3730745
Molar Refractivity
79.7709
Polarizability
29.099388
Polar Surface Area
58.28
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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