Molecule

ID:95276

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉ClF₄N₂O₃S
Molecular Mass
408.7551728
Exact Mass
407.99585372
Charge
0
InChI
InChI=1S/C15H9ClF4N2O3S/c16-11-6-13(12(22(24)25)5-10(11)15(18,19)20)26-7-14(23)21-9-3-1-8(17)2-4-9/h1-6H,7H2,(H,21,23)
InChIKey
VTUBTOOISADVLL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)F)CSc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(c(cc1SCC(=O)Nc1ccc(cc1)F)Cl)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
13.858351
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7669935
LogD (pH = 7.4)
4.7669935
Log P
4.7669935
Molar Refractivity
91.646
Polarizability
32.768215
Polar Surface Area
74.92
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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