Molecule

ID:6373

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FN₂OS
Molecular Mass
252.3078232
Exact Mass
252.07326227
Charge
0
InChI
InChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1
InChIKey
OJJBBNIYQKFZDK-SNVBAGLBSA-N
Canonic Smiles
CC([C@H]1SC(=NC1=O)Nc1ccccc1F)C
Isomeric Smiles
c1ccc(c(c1)NC1=NC(=O)[C@H](S1)C(C)C)F
Calculated Properties
JChem
Acid pKa
5.7757816
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9384952
LogD (pH = 7.4)
1.5016508
Log P
3.123
Molar Refractivity
67.5577
Polarizability
25.36024
Polar Surface Area
41.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.02
LOG S
-3.45
Solubility (Water)
8.91e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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