Molecule

ID:95416

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁F₃N₂O₂S
Molecular Mass
340.3202496
Exact Mass
340.04933326
Charge
0
InChI
InChI=1S/C15H11F3N2O2S/c16-15(17,18)10-2-5-13(20-8-10)23-12-4-3-11(19)7-9(12)1-6-14(21)22/h1-8H,19H2,(H,21,22)
InChIKey
RHEOOLXXWWZGEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cc(N)ccc1Sc1ccc(cn1)C(F)(F)F
Isomeric Smiles
n1c(ccc(c1)C(F)(F)F)Sc1ccc(cc1/C=C/C(=O)O)N
Calculated Properties
JChem
Acid pKa
3.0168781
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0713804
LogD (pH = 7.4)
0.5048552
Log P
3.15277
Molar Refractivity
84.5747
Polarizability
30.205338
Polar Surface Area
76.21
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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