Molecule

ID:7744

General Information
Structure
Molecular Formula
C₁₃H₁₀F₃NO₂S
Molecular Mass
301.2842096
Exact Mass
301.03843423
Charge
0
InChI
InChI=1S/C13H10F3NO2S/c1-19-12(18)7-20-10-6-11(13(14,15)16)17-9-5-3-2-4-8(9)10/h2-6H,7H2,1H3
InChIKey
AGLNLBXMPKNXDP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSc1cc(nc2c1cccc2)C(F)(F)F
Isomeric Smiles
c1ccc2c(c1)c(cc(n2)C(F)(F)F)SCC(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.335351
LogD (pH = 7.4)
3.3353598
Log P
3.3353598
Molar Refractivity
69.3412
Polarizability
27.334455
Polar Surface Area
39.19
Rotatable Bonds
5
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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