Molecule

ID:35770

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃FN₂O₂S
Molecular Mass
328.3607232
Exact Mass
328.06817689
Charge
0
InChI
InChI=1S/C17H13FN2O2S/c18-12-6-2-1-5-11(12)9-15-17(23-10-16(21)22)20-14-8-4-3-7-13(14)19-15/h1-8H,9-10H2,(H,21,22)
InChIKey
XBNOFYLEZDIRLK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2ccccc2nc1Cc1ccccc1F
Isomeric Smiles
n1c(c(nc2c1cccc2)Cc1c(F)cccc1)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8484018
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.141176
LogD (pH = 7.4)
0.557244
Log P
3.7968144
Molar Refractivity
86.2848
Polarizability
34.32143
Polar Surface Area
63.08
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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