Molecule

ID:12990

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀FNO₃S
Molecular Mass
243.2547032
Exact Mass
243.03654241
Charge
0
InChI
InChI=1S/C10H10FNO3S/c11-7-1-3-8(4-2-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKey
HCXVWZPKHSIFDX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)F)CSCC(=O)O
Isomeric Smiles
c1c(ccc(c1)NC(=O)CSCC(=O)O)F
Calculated Properties
JChem
Acid pKa
3.6251068
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.73724985
LogD (pH = 7.4)
-2.2002306
Log P
1.1338822
Molar Refractivity
59.8498
Polarizability
22.263596
Polar Surface Area
66.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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