Molecule

ID:84161

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀Cl₃N₃O₂S
Molecular Mass
378.6614
Exact Mass
376.95593062
Charge
0
InChI
InChI=1S/C13H10Cl3N3O2S/c1-21-13(20)9-11(17)19-12(10(16)18-9)22-5-6-2-3-7(14)8(15)4-6/h2-4H,5H2,1H3,(H2,17,19)
InChIKey
BDYDVEOVCMJMRK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(Cl)c(nc1N)SCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
n1c(c(nc(c1Cl)SCc1ccc(c(c1)Cl)Cl)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.4677
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.0184407
LogD (pH = 7.4)
5.0184407
Log P
5.0184407
Molar Refractivity
91.6213
Polarizability
34.493633
Polar Surface Area
78.1
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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