Molecule

ID:28059

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClFN₃OS
Molecular Mass
301.7675232
Exact Mass
301.04518895
Charge
0
InChI
InChI=1S/C12H13ClFN3OS/c1-3-17-11(15-16-12(17)19)7(2)18-10-5-4-8(14)6-9(10)13/h4-7H,3H2,1-2H3,(H,16,19)
InChIKey
RBFUTAJJWLUOLV-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1ccc(cc1Cl)F)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(cc(cc1)F)Cl)C)CC
Calculated Properties
JChem
Acid pKa
6.9782357
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1940625
LogD (pH = 7.4)
2.6875148
Log P
3.2077446
Molar Refractivity
76.2753
Polarizability
28.533342
Polar Surface Area
39.94
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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