Molecule

ID:5257

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃FN₂O₃S
Molecular Mass
344.3601232
Exact Mass
344.06309151
Charge
0
InChI
InChI=1S/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)
InChIKey
LKZZDHKJFDTYCH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1O)Nc1scc(n1)c1ccc(c(c1)C)F
Isomeric Smiles
c1(c2cc(c(cc2)F)C)nc(sc1)Nc1cc(c(cc1)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.3858237
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.2933438
LogD (pH = 7.4)
2.0295413
Log P
5.177836
Molar Refractivity
88.4848
Polarizability
34.16183
Polar Surface Area
82.45
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.69
LOG S
-4.77
Solubility (Water)
5.91e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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