Molecule

ID:37602

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₄OS
Molecular Mass
278.3053432
Exact Mass
278.06376021
Charge
0
InChI
InChI=1S/C12H11FN4OS/c13-8-1-3-9(4-2-8)17-6-7(5-10(17)18)11-15-16-12(14)19-11/h1-4,7H,5-6H2,(H2,14,16)
InChIKey
PCHWOYGFCZQXON-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)N1CC(CC1=O)c1nnc(s1)N
Isomeric Smiles
N1(C(=O)CC(c2sc(nn2)N)C1)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
14.165036
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.77340215
LogD (pH = 7.4)
0.77340543
Log P
0.7734055
Molar Refractivity
70.5944
Polarizability
25.603008
Polar Surface Area
72.11
Rotatable Bonds
2
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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