Molecule

ID:86804

General Information
Structure
Molecular Formula
C₁₃H₁₀Cl₂N₄O₂S
Molecular Mass
357.2151
Exact Mass
355.99015194
Charge
0
InChI
InChI=1S/C13H10Cl2N4O2S/c1-22-12-18-10(14)9(11(15)19-12)7-16-21-13(20)17-8-5-3-2-4-6-8/h2-7H,1H3,(H,17,20)
InChIKey
ARJGFFPJDGNLGO-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)Nc1ccccc1
Isomeric Smiles
n1c(nc(c(c1Cl)/C=N/OC(=O)Nc1ccccc1)Cl)SC
Calculated Properties
JChem
Acid pKa
12.383227
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.777756
LogD (pH = 7.4)
4.777752
Log P
4.777756
Molar Refractivity
91.8484
Polarizability
33.35708
Polar Surface Area
76.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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