Molecule

ID:4866

General Information
Structure
Molecular Formula
C₂₃H₂₁F₃N₂O₄S
Molecular Mass
478.4840496
Exact Mass
478.11741282
Charge
0
InChI
InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
InChIKey
ILUPZUOBHCUBKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc(cc1)CNC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F)(C)C
Isomeric Smiles
Cc1nc(sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.780178
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.197166
LogD (pH = 7.4)
1.6474565
Log P
4.9190984
Molar Refractivity
127.06
Polarizability
44.119663
Polar Surface Area
88.52
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.75
LOG S
-5.92
Solubility (Water)
5.82e-04 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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