Molecule

ID:99583

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇FO₂S
Molecular Mass
340.4111832
Exact Mass
340.093329
Charge
0
InChI
InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
InChIKey
LFWHFZJPXXOYNR-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)/C=C\1/c2ccc(cc2C(=C1C)CC(=O)O)F
Isomeric Smiles
OC(=O)CC1=C(/C(=C\c2ccc(cc2)SC)/c2c1cc(cc2)F)C
Calculated Properties
JChem
Acid pKa
4.1580195
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4624636
LogD (pH = 7.4)
1.7593806
Log P
4.820957
Molar Refractivity
97.9561
Polarizability
36.855457
Polar Surface Area
37.3
Rotatable Bonds
4
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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