Molecule

ID:95707

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅F₃N₂O₅S
Molecular Mass
416.3716096
Exact Mass
416.06537725
Charge
0
InChI
InChI=1S/C17H15F3N2O5S/c1-3-26-15(24)10(13(23)17(18,19)20)8-22-11-9-6-5-7-21-14(9)28-12(11)16(25)27-4-2/h5-8,22H,3-4H2,1-2H3
InChIKey
VMEAYHYSVTXORI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/Nc1c(sc2c1cccn2)C(=O)OCC)/C(=O)C(F)(F)F
Isomeric Smiles
s1c(c(c2c1nccc2)N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.769245
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.3305774
LogD (pH = 7.4)
4.3288484
Log P
4.330608
Molar Refractivity
95.1067
Polarizability
35.38866
Polar Surface Area
94.59
Rotatable Bonds
10
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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