Molecule

ID:101970

General Information
Structure
Molecular Formula
C₁₃H₁₄F₃N₃OS
Molecular Mass
317.3299696
Exact Mass
317.08096774
Charge
0
InChI
InChI=1S/C13H14F3N3OS/c1-20-8-2-7-19-11(17-18-12(19)21)9-3-5-10(6-4-9)13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,21)
InChIKey
AZJCUZUKSXZWBE-UHFFFAOYSA-N
Canonic Smiles
COCCCn1c(S)nnc1c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1(c(nnc1S)c1ccc(C(F)(F)F)cc1)CCCOC
Calculated Properties
JChem
Acid pKa
7.34432
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.805057
LogD (pH = 7.4)
2.4994173
Log P
2.8110604
Molar Refractivity
88.593
Polarizability
28.674206
Polar Surface Area
39.94
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
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Molecule Details
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References
Bioactivity
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