Molecule

ID:27997

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClFN₃OS
Molecular Mass
299.7516432
Exact Mass
299.02953889
Charge
0
InChI
InChI=1S/C12H11ClFN3OS/c1-2-5-17-11(15-16-12(17)19)7-18-10-4-3-8(14)6-9(10)13/h2-4,6H,1,5,7H2,(H,16,19)
InChIKey
RWWUTQVRGTXYJN-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2ccc(cc2Cl)F)nnc1S
Isomeric Smiles
n1(c(nnc1COc1c(cc(cc1)F)Cl)S)CC=C
Calculated Properties
JChem
Acid pKa
6.9459467
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9987037
LogD (pH = 7.4)
2.4725435
Log P
3.013422
Molar Refractivity
76.1955
Polarizability
28.358978
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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