Molecule

ID:28034

General Information
Structure
Molecular Formula
C₁₁H₁₁Cl₂N₃OS
Molecular Mass
304.19554
Exact Mass
302.99998835
Charge
0
InChI
InChI=1S/C11H11Cl2N3OS/c1-6(10-14-15-11(18)16(10)2)17-9-5-7(12)3-4-8(9)13/h3-6H,1-2H3,(H,15,18)
InChIKey
XTCWJOGJUGJNQB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)OC(c1nnc(n1C)S)C)Cl
Isomeric Smiles
n1(c(nnc1S)C(Oc1cc(ccc1Cl)Cl)C)C
Calculated Properties
JChem
Acid pKa
6.9106975
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2963424
LogD (pH = 7.4)
2.748571
Log P
3.3122792
Molar Refractivity
76.1151
Polarizability
28.880936
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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