Molecule

ID:128112

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅FN₄O₂S
Molecular Mass
394.4221032
Exact Mass
394.08997496
Charge
0
InChI
InChI=1S/C20H15FN4O2S/c1-12(26)24(2)17-10-13(5-6-15(17)21)16-7-8-22-20-14(11-23-25(16)20)19(27)18-4-3-9-28-18/h3-11H,1-2H3
InChIKey
NQPOCLFSADOXBR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N(c1cc(ccc1F)c1ccnc2n1ncc2C(=O)c1cccs1)C
Isomeric Smiles
O=C(c1cnn2c(c3ccc(F)c(N(C(=O)C)C)c3)ccnc12)c1sccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.8369079
LogD (pH = 7.4)
2.836912
Log P
2.836912
Molar Refractivity
114.448
Polarizability
40.04978
Polar Surface Area
67.57
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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