Molecule

ID:95699

General Information
Structure
Molecular Formula
C₁₆H₁₉F₃N₂O₄S
Molecular Mass
392.3932696
Exact Mass
392.10176276
Charge
0
InChI
InChI=1S/C16H19F3N2O4S/c1-5-25-14(24)8(12(22)16(17,18)19)7-21-9-6-10(15(2,3)4)26-11(9)13(20)23/h6-7,21H,5H2,1-4H3,(H2,20,23)
InChIKey
SJXBHQHKDJTWRN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/Nc1cc(sc1C(=O)N)C(C)(C)C)/C(=O)C(F)(F)F
Isomeric Smiles
s1c(c(cc1C(C)(C)C)N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)C(=O)N
Calculated Properties
JChem
Acid pKa
10.147118
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.2530775
LogD (pH = 7.4)
4.252349
Log P
4.2530866
Molar Refractivity
91.8312
Polarizability
33.307503
Polar Surface Area
98.49
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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