Molecule

ID:96181

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃F₃N₄O₃S
Molecular Mass
410.3703296
Exact Mass
410.06604596
Charge
0
InChI
InChI=1S/C17H13F3N4O3S/c1-10-8-11(15-22-23-16(27-15)17(18,19)20)5-6-12(10)21-13(25)9-28-14-4-2-3-7-24(14)26/h2-8H,9H2,1H3,(H,21,25)
InChIKey
KELDPWLXGUZJRH-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1C)c1nnc(o1)C(F)(F)F)CSc1cccc[n+]1[O-]
Isomeric Smiles
o1c(nnc1c1ccc(c(c1)C)NC(=O)CSc1[n+](cccc1)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.129977
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1064868
LogD (pH = 7.4)
2.1064868
Log P
2.1064875
Molar Refractivity
110.6001
Polarizability
35.83657
Polar Surface Area
93.48
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
No Data Available
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Molecule Details
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References
Bioactivity
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