Molecule
ID:95704
General Information
Molecular Formula
C₁₅H₉Cl₃FNO₃S
Molecular Mass
408.6592632
Exact Mass
406.93527541
Charge
0
InChI
InChI=1S/C15H9Cl3FNO3S/c1-23-15(22)12-9(20-14(21)11(16)13(17)18)6-10(24-12)7-2-4-8(19)5-3-7/h2-6H,1H3,(H,20,21)
InChIKey
CKWDTCWQHSAWBM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc(cc1NC(=O)C(=C(Cl)Cl)Cl)c1ccc(cc1)F
Isomeric Smiles
s1c(c(cc1c1ccc(cc1)F)NC(=O)C(=C(Cl)Cl)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.913686
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.46352
LogD (pH = 7.4)
5.463395
Log P
5.4635215
Molar Refractivity
104.8115
Polarizability
36.273605
Polar Surface Area
55.4
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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