Molecule

ID:27294

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClFN₂OS
Molecular Mass
244.6731432
Exact Mass
243.98733972
Charge
0
InChI
InChI=1S/C9H6ClFN2OS/c10-7-6-4(11)2-1-3-5(6)15-8(7)9(14)13-12/h1-3H,12H2,(H,13,14)
InChIKey
WMCIZHGLWWYFDD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1sc2c(c1Cl)c(F)ccc2
Isomeric Smiles
c1(c(c2c(s1)cccc2F)Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.838981
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.282093
LogD (pH = 7.4)
2.2826133
Log P
2.2826211
Molar Refractivity
57.7659
Polarizability
22.433846
Polar Surface Area
55.12
Rotatable Bonds
1
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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