Molecule

ID:41323

General Information
Structure
Molecular Formula
C₁₂H₁₃FN₂OS
Molecular Mass
252.3078232
Exact Mass
252.07326227
Charge
0
InChI
InChI=1S/C12H13FN2OS/c1-15-11(7-16)6-14-12(15)17-8-9-2-4-10(13)5-3-9/h2-6,16H,7-8H2,1H3
InChIKey
CBFLNDHQJUDXSL-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1C)SCc1ccc(cc1)F
Isomeric Smiles
c1(n(c(cn1)CO)C)SCc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
14.424331
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2425168
LogD (pH = 7.4)
2.3060808
Log P
2.3069675
Molar Refractivity
67.7133
Polarizability
25.53586
Polar Surface Area
38.05
Rotatable Bonds
4
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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