Molecule

ID:28060

General Information
Structure
Molecular Formula
C₁₃H₁₃ClFN₃OS
Molecular Mass
313.7782232
Exact Mass
313.04518895
Charge
0
InChI
InChI=1S/C13H13ClFN3OS/c1-3-6-18-12(16-17-13(18)20)8(2)19-11-5-4-9(15)7-10(11)14/h3-5,7-8H,1,6H2,2H3,(H,17,20)
InChIKey
CDIFJRTZLBYUOI-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1ccc(cc1Cl)F)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(cc(cc1)F)Cl)C)CC=C
Calculated Properties
JChem
Acid pKa
7.027792
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.569957
LogD (pH = 7.4)
3.0930908
Log P
3.5821865
Molar Refractivity
80.6894
Polarizability
30.185692
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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