Molecule

ID:84409

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂N₄O₄S
Molecular Mass
375.18732
Exact Mass
373.96433112
Charge
0
InChI
InChI=1S/C12H8Cl2N4O4S/c1-22-10(20)6-4-9(19)17-12(23-6)18-11(21)15-5-2-7(13)16-8(14)3-5/h2-4H,1H3,(H2,15,16,17,18,19,21)
InChIKey
BUFTXUPWUFUIHK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(=O)nc(s1)NC(=O)Nc1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(sc(cc1=O)C(=O)OC)NC(=O)Nc1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.408123
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2116554
LogD (pH = 7.4)
2.2116175
Log P
2.2116559
Molar Refractivity
88.6673
Polarizability
32.530823
Polar Surface Area
109.75
Rotatable Bonds
4
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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