Molecule

ID:109372

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₃FN₂O₄S
Molecular Mass
454.5138232
Exact Mass
454.13625645
Charge
0
InChI
InChI=1S/C24H23FN2O4S/c1-5-31-24(30)19-15(4)20(22(29)26-18-10-9-13(2)11-14(18)3)32-23(19)27-21(28)16-7-6-8-17(25)12-16/h6-12H,5H2,1-4H3,(H,26,29)(H,27,28)
InChIKey
NRUYFUMNEXIECI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)c2cccc(c2)F)sc(c1C)C(=O)Nc1ccc(cc1C)C
Isomeric Smiles
CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccc(C)cc2C)c1C
Calculated Properties
JChem
Acid pKa
7.9685607
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
6.9277434
LogD (pH = 7.4)
6.831124
Log P
6.929144
Molar Refractivity
125.2887
Polarizability
45.509007
Polar Surface Area
84.5
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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