Molecule

ID:81289

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₂N₅O₃S
Molecular Mass
378.23432
Exact Mass
377.01161566
Charge
0
InChI
InChI=1S/C12H13Cl2N5O3S/c1-7-10(11(14)19(2)17-7)23(21,22)18-16-12(20)15-9-5-3-8(13)4-6-9/h3-6,18H,1-2H3,(H2,15,16,20)
InChIKey
AJWPEHSXWHANGL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)NNS(=O)(=O)c1c(C)nn(c1Cl)C
Isomeric Smiles
S(=O)(=O)(c1c(n(C)nc1C)Cl)NNC(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.2140858
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.285925
LogD (pH = 7.4)
2.287889
Log P
1.3798565
Molar Refractivity
99.3192
Polarizability
33.769695
Polar Surface Area
105.12
Rotatable Bonds
3
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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