Molecule

ID:73102

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄F₄N₂O₄S
Molecular Mass
430.3733728
Exact Mass
430.06104082
Charge
0
InChI
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
InChIKey
LKJPYSCBVHEWIU-KRWDZBQOSA-N
Canonic Smiles
N#Cc1ccc(cc1C(F)(F)F)NC(=O)[C@](CS(=O)(=O)c1ccc(cc1)F)(O)C
Isomeric Smiles
C(=O)([C@@](CS(=O)(=O)c1ccc(cc1)F)(C)O)Nc1cc(c(cc1)C#N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.947144
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.7092955
LogD (pH = 7.4)
2.7092834
Log P
2.7092955
Molar Refractivity
96.5895
Polarizability
36.135174
Polar Surface Area
107.26
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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