Molecule

ID:36495

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₃N₂OS
Molecular Mass
302.3153296
Exact Mass
302.07006871
Charge
0
InChI
InChI=1S/C13H13F3N2OS/c1-12(2)7-8-18(11(20)17-12)9-5-3-4-6-10(9)19-13(14,15)16/h3-8H,1-2H3,(H,17,20)
InChIKey
IWACZKHNFXMTGS-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccccc1OC(F)(F)F
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c(OC(F)(F)F)cccc1
Calculated Properties
JChem
Acid pKa
6.331478
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.810003
LogD (pH = 7.4)
4.0306597
Log P
4.8625164
Molar Refractivity
70.3843
Polarizability
27.146935
Polar Surface Area
24.83
Rotatable Bonds
3
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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