Molecule

ID:118203

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅F₂N₃S
Molecular Mass
271.3294064
Exact Mass
271.09547494
Charge
0
InChI
InChI=1S/C12H15F2N3S/c1-17(2)5-3-4-15-12-16-11-9(14)6-8(13)7-10(11)18-12/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKey
NTESBHJSOHVTMJ-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNc1sc2c(n1)c(F)cc(c2)F)C
Isomeric Smiles
n1c2c(sc1NCCCN(C)C)cc(cc2F)F
Calculated Properties
JChem
Acid pKa
16.069115
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.72057414
LogD (pH = 7.4)
0.6456836
Log P
2.6345081
Molar Refractivity
70.1131
Polarizability
26.837536
Polar Surface Area
28.16
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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