Molecule

ID:97343

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇FN₂OS
Molecular Mass
328.4037832
Exact Mass
328.10456239
Charge
0
InChI
InChI=1S/C18H17FN2OS/c1-3-22-15-7-5-14(6-8-15)20-18-21-17(11-23-18)13-4-9-16(19)12(2)10-13/h4-11H,3H2,1-2H3,(H,20,21)
InChIKey
VHENMACGAMSIQR-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)Nc1scc(n1)c1ccc(c(c1)C)F
Isomeric Smiles
s1cc(c2ccc(c(c2)C)F)nc1Nc1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
13.799276
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.644174
LogD (pH = 7.4)
5.644545
Log P
5.64455
Molar Refractivity
90.4595
Polarizability
35.54279
Polar Surface Area
34.15
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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