Molecule

ID:96328

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁F₃N₂O₂S
Molecular Mass
316.2988496
Exact Mass
316.04933326
Charge
0
InChI
InChI=1S/C13H11F3N2O2S/c14-13(15,16)9-1-5-11(6-2-9)18-21(19,20)12-7-3-10(17)4-8-12/h1-8,18H,17H2
InChIKey
VRMCQOJYBYDIHX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)N)Nc1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.441114
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5091705
LogD (pH = 7.4)
2.4765012
Log P
2.5098336
Molar Refractivity
73.5643
Polarizability
27.49993
Polar Surface Area
72.19
Rotatable Bonds
3
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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