Molecule

ID:95625

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₄FN₂OS
Molecular Mass
392.1039432
Exact Mass
389.93302292
Charge
0
InChI
InChI=1S/C12H11Cl4FN2OS/c13-8-2-1-3-9(17)7(8)6-21-5-4-18-12(20)19-11(16)10(14)15/h1-3H,4-6H2,(H2,18,19,20)
InChIKey
XYJCJGXFVAXJIB-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=C(Cl)Cl)Cl)NCCSCc1c(F)cccc1Cl
Isomeric Smiles
N(C(=C(Cl)Cl)Cl)C(=O)NCCSCc1c(cccc1Cl)F
Calculated Properties
JChem
Acid pKa
10.347295
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
4.313738
LogD (pH = 7.4)
4.313309
Log P
4.313743
Molar Refractivity
108.6869
Polarizability
33.902416
Polar Surface Area
41.13
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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