Molecule

ID:94613

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇F₅N₄O₂S
Molecular Mass
436.399496
Exact Mass
436.0992379
Charge
0
InChI
InChI=1S/C17H17F5N4O2S/c18-11-7(12(19)14(21)15(22)13(11)20)5-23-26-10(27)4-2-1-3-9-16-8(6-29-9)24-17(28)25-16/h5,8-9,16H,1-4,6H2,(H,26,27)(H2,24,25,28)/t8-,9+,16-/m0/s1
InChIKey
SUBCRWHUPDUERG-DRTKUVKGSA-N
Canonic Smiles
O=C(N/N=C/c1c(F)c(F)c(c(c1F)F)F)CCCC[C@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
S1C[C@H]2[C@@H]([C@H]1CCCCC(=O)N/N=C/c1c(c(c(c(c1F)F)F)F)F)NC(=O)N2
Calculated Properties
JChem
Acid pKa
11.82067
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.3652391
LogD (pH = 7.4)
2.3652248
Log P
2.3652394
Molar Refractivity
96.0542
Polarizability
35.424313
Polar Surface Area
82.59
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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