Molecule

ID:73201

General Information
Structure
Molecular Formula
C₂₀H₂₂F₂N₄O₂S
Molecular Mass
420.4760864
Exact Mass
420.1431534
Charge
0
InChI
InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1
InChIKey
LLXISKGBWFTGEI-FQEVSTJZSA-N
Canonic Smiles
NCCC[C@]1(SC(=NN1C(=O)N(OC)C)c1cc(F)ccc1F)c1ccccc1
Isomeric Smiles
c1cc(c(cc1F)C1=NN([C@@](S1)(c1ccccc1)CCCN)C(=O)N(OC)C)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0670396
LogD (pH = 7.4)
1.6906083
Log P
4.0819902
Molar Refractivity
109.6584
Polarizability
41.674927
Polar Surface Area
71.16
Rotatable Bonds
6
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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