Molecule

ID:95273

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClF₃N₂O₄S
Molecular Mass
420.7906896
Exact Mass
420.01584021
Charge
0
InChI
InChI=1S/C16H12ClF3N2O4S/c1-26-13-5-3-2-4-11(13)21-15(23)8-27-14-7-10(17)9(16(18,19)20)6-12(14)22(24)25/h2-7H,8H2,1H3,(H,21,23)
InChIKey
FZVNCCCWIRTFHZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=O)CSc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)SCC(=O)Nc1ccccc1OC)[O-]
Calculated Properties
JChem
Acid pKa
12.142198
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.4666204
LogD (pH = 7.4)
4.466613
Log P
4.4666204
Molar Refractivity
97.8928
Polarizability
35.47882
Polar Surface Area
84.15
Rotatable Bonds
7
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
No Data Available
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Molecule Details
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References
Bioactivity
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