Molecule

ID:97674

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃F₃N₂O₄S
Molecular Mass
398.3563296
Exact Mass
398.05481257
Charge
0
InChI
InChI=1S/C17H13F3N2O4S/c1-10-3-5-11(6-4-10)27(24,25)22-13-7-8-15(17(18,19)20)21-12(13)9-14(22)16(23)26-2/h3-9H,1-2H3
InChIKey
CZLQPAGXBATBGD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(cc1)C)ccc(n2)C(F)(F)F
Isomeric Smiles
n1c2c(ccc1C(F)(F)F)n(c(c2)C(=O)OC)S(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.8701465
LogD (pH = 7.4)
3.870158
Log P
3.870158
Molar Refractivity
90.1816
Polarizability
35.715504
Polar Surface Area
78.26
Rotatable Bonds
4
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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