Molecule

ID:27996

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClFN₃OS
Molecular Mass
287.7409432
Exact Mass
287.02953889
Charge
0
InChI
InChI=1S/C11H11ClFN3OS/c1-2-16-10(14-15-11(16)18)6-17-9-4-3-7(13)5-8(9)12/h3-5H,2,6H2,1H3,(H,15,18)
InChIKey
OIZMNXGLWAGLHD-UHFFFAOYSA-N
Canonic Smiles
CCn1c(COc2ccc(cc2Cl)F)nnc1S
Isomeric Smiles
n1(c(nnc1COc1c(cc(cc1)F)Cl)S)CC
Calculated Properties
JChem
Acid pKa
6.890154
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6222868
LogD (pH = 7.4)
2.0618427
Log P
2.6389802
Molar Refractivity
71.7814
Polarizability
26.710085
Polar Surface Area
39.94
Rotatable Bonds
4
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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