Molecule

ID:28058

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClFN₃OS
Molecular Mass
287.7409432
Exact Mass
287.02953889
Charge
0
InChI
InChI=1S/C11H11ClFN3OS/c1-6(10-14-15-11(18)16(10)2)17-9-4-3-7(13)5-8(9)12/h3-6H,1-2H3,(H,15,18)
InChIKey
BVDABGJCADJDKE-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Cl)OC(c1nnc(n1C)S)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(cc(cc1)F)Cl)C)C
Calculated Properties
JChem
Acid pKa
6.890831
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.83427
LogD (pH = 7.4)
2.274243
Log P
2.8509367
Molar Refractivity
71.5267
Polarizability
26.70995
Polar Surface Area
39.94
Rotatable Bonds
3
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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