Molecule

ID:100231

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀FN₅S
Molecular Mass
345.4376032
Exact Mass
345.14234489
Charge
0
InChI
InChI=1S/C17H20FN5S/c1-17(2,3)14-9-13(15-19-20-16(24)22(15)4)23(21-14)10-11-5-7-12(18)8-6-11/h5-9H,10H2,1-4H3,(H,20,24)
InChIKey
PPIFOJZKKHHVEC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Cn1nc(cc1c1nnc(n1C)S)C(C)(C)C
Isomeric Smiles
n1c(c2cc(nn2Cc2ccc(cc2)F)C(C)(C)C)n(c(n1)S)C
Calculated Properties
JChem
Acid pKa
7.842858
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0641584
LogD (pH = 7.4)
3.938239
Log P
4.0661707
Molar Refractivity
118.6142
Polarizability
36.46769
Polar Surface Area
48.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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