Molecule

ID:95274

General Information
Structure
MolImage
Molecular Formula
C₁₇H₈ClF₉N₂O₃S
Molecular Mass
526.7606488
Exact Mass
525.98004479
Charge
0
InChI
InChI=1S/C17H8ClF9N2O3S/c18-11-5-13(12(29(31)32)4-10(11)17(25,26)27)33-6-14(30)28-9-2-7(15(19,20)21)1-8(3-9)16(22,23)24/h1-5H,6H2,(H,28,30)
InChIKey
DNAOWIOVMDKXAU-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CSc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(c(cc1SCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
13.224349
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.3799887
LogD (pH = 7.4)
6.379988
Log P
6.3799887
Molar Refractivity
103.377
Polarizability
36.071274
Polar Surface Area
74.92
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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