Molecule

ID:17150

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀FNO₂S
Molecular Mass
251.2767032
Exact Mass
251.04162779
Charge
0
InChI
InChI=1S/C12H10FNO2S/c1-7-14-12(10(17-7)6-11(15)16)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,16)
InChIKey
PMGFDKAVVGHWKS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1sc(nc1c1ccc(cc1)F)C
Isomeric Smiles
c1(c2ccc(cc2)F)c(sc(n1)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.4702783
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6262374
LogD (pH = 7.4)
-0.1379473
Log P
2.7010686
Molar Refractivity
61.7794
Polarizability
24.691557
Polar Surface Area
50.19
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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