Molecule

ID:115994

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉FN₂O₂S
Molecular Mass
252.2647632
Exact Mass
252.03687676
Charge
0
InChI
InChI=1S/C11H9FN2O2S/c12-7-2-1-3-8-9(7)13-11(17-8)14-4-6(5-14)10(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKey
CTHHEAUKIQYEQR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)c1sc2c(n1)c(F)ccc2
Isomeric Smiles
c1(nc2c(s1)cccc2F)N1CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.419476
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4297266
LogD (pH = 7.4)
-0.3293505
Log P
2.5442557
Molar Refractivity
60.1189
Polarizability
23.649927
Polar Surface Area
53.43
Rotatable Bonds
2
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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