Molecule

ID:128576

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅F₂N₃S
Molecular Mass
295.3508064
Exact Mass
295.09547494
Charge
0
InChI
InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1
InChIKey
YZZVIKDAOTXDEB-JTQLQIEISA-N
Canonic Smiles
NCc1c[nH]c(=S)n1[C@H]1CCc2c(C1)cc(cc2F)F
Isomeric Smiles
Fc1cc2c(c(F)c1)CC[C@H](n1c(c[nH]c1=S)CN)C2
Calculated Properties
JChem
Acid pKa
10.299601
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.047576632
LogD (pH = 7.4)
1.7038869
Log P
2.6367137
Molar Refractivity
79.6337
Polarizability
29.921957
Polar Surface Area
41.29
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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