Molecule

ID:58552

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃FN₄OS
Molecular Mass
292.3319232
Exact Mass
292.07941028
Charge
0
InChI
InChI=1S/C13H13FN4OS/c14-8-4-1-2-5-9(8)16-11(19)13-18-17-12(20-13)10-6-3-7-15-10/h1-2,4-5,10,15H,3,6-7H2,(H,16,19)
InChIKey
SHVCOOXQORENEL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nnc(s1)C1CCCN1)Nc1ccccc1F
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccccc1F)C1CCCN1
Calculated Properties
JChem
Acid pKa
7.875777
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.52195615
LogD (pH = 7.4)
0.809564
Log P
0.6824988
Molar Refractivity
76.4776
Polarizability
27.79943
Polar Surface Area
66.91
Rotatable Bonds
3
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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