Molecule

ID:45389

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉FN₂OS
Molecular Mass
236.2653632
Exact Mass
236.04196214
Charge
0
InChI
InChI=1S/C11H9FN2OS/c12-8-4-3-7(6-9(8)13)14-11(15)10-2-1-5-16-10/h1-6H,13H2,(H,14,15)
InChIKey
GVFWVVLFQGXCNW-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccs1)Nc1ccc(c(c1)N)F
Isomeric Smiles
C(=O)(c1sccc1)Nc1cc(c(cc1)F)N
Calculated Properties
JChem
Acid pKa
11.376835
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2916782
LogD (pH = 7.4)
2.291743
Log P
2.2917879
Molar Refractivity
63.3982
Polarizability
22.473158
Polar Surface Area
55.12
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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