Molecule

ID:95698

General Information
Structure
Molecular Formula
C₁₇H₂₀F₃NO₄S
Molecular Mass
391.4052096
Exact Mass
391.10651379
Charge
0
InChI
InChI=1S/C17H20F3NO4S/c1-6-25-15(24)10(14(23)17(18,19)20)8-21-11-7-12(16(3,4)5)26-13(11)9(2)22/h7-8,21H,6H2,1-5H3
InChIKey
SQRRGJJUDPOZFJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/Nc1cc(sc1C(=O)C)C(C)(C)C)/C(=O)C(F)(F)F
Isomeric Smiles
s1c(c(N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)cc1C(C)(C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
10.1640625
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.960085
LogD (pH = 7.4)
4.959384
Log P
4.960094
Molar Refractivity
93.1556
Polarizability
34.114567
Polar Surface Area
72.47
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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