Molecule

ID:95691

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂F₃NO₅S
Molecular Mass
351.2982896
Exact Mass
351.03882815
Charge
0
InChI
InChI=1S/C13H12F3NO5S/c1-3-22-11(19)7(10(18)13(14,15)16)6-17-8-4-5-23-9(8)12(20)21-2/h4-6,17H,3H2,1-2H3
InChIKey
XKTWHVIRYZPWPR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/Nc1ccsc1C(=O)OC)/C(=O)C(F)(F)F
Isomeric Smiles
s1c(c(N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.0170765
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.728415
LogD (pH = 7.4)
3.7274323
Log P
3.7284276
Molar Refractivity
76.3281
Polarizability
27.780252
Polar Surface Area
81.7
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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