Molecule

ID:28080

General Information
Structure
Molecular Formula
C₁₂H₁₁F₂N₃OS
Molecular Mass
283.2970464
Exact Mass
283.05908943
Charge
0
InChI
InChI=1S/C12H11F2N3OS/c1-2-7-17-10(15-16-12(17)19)8-3-5-9(6-4-8)18-11(13)14/h2-6,11H,1,7H2,(H,16,19)
InChIKey
DHBITUOIEWVGQW-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1ccc(cc1)OC(F)F
Isomeric Smiles
n1(c(nnc1S)c1ccc(OC(F)F)cc1)CC=C
Calculated Properties
JChem
Acid pKa
7.426194
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.415573
LogD (pH = 7.4)
3.147493
Log P
3.4205644
Molar Refractivity
82.3452
Polarizability
26.857843
Polar Surface Area
39.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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