Molecule

ID:72083

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₄O₃S₂
Molecular Mass
360.83962
Exact Mass
360.01175998
Charge
0
InChI
InChI=1S/C12H13ClN4O3S2/c1-7(13)11(18)14-9-3-5-10(6-4-9)22(19,20)17-12-16-15-8(2)21-12/h3-7H,1-2H3,(H,14,18)(H,16,17)
InChIKey
DQFTWSKVVJDSSE-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C
Isomeric Smiles
S(=O)(=O)(Nc1sc(nn1)C)c1ccc(NC(=O)C(Cl)C)cc1
Calculated Properties
JChem
Acid pKa
6.595513
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3575145
LogD (pH = 7.4)
0.75661665
Log P
1.3870903
Molar Refractivity
86.2455
Polarizability
32.63708
Polar Surface Area
101.05
Rotatable Bonds
4
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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