Molecule

ID:100339

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂FNO₃S
Molecular Mass
305.3240832
Exact Mass
305.05219247
Charge
0
InChI
InChI=1S/C15H12FNO3S/c16-11-6-2-3-7-12(11)17-14(18)9-21-13-8-4-1-5-10(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKey
XOTPQGNCZGARQA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1F)CSc1ccccc1C(=O)O
Isomeric Smiles
N(c1c(cccc1)F)C(=O)CSc1ccccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.3945284
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9098935
LogD (pH = 7.4)
-0.40161544
Log P
3.0026991
Molar Refractivity
80.799
Polarizability
29.885803
Polar Surface Area
66.4
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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