Molecule

ID:122083

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₃S₂
Molecular Mass
332.82622
Exact Mass
332.00561197
Charge
0
InChI
InChI=1S/C12H13ClN2O3S2/c1-18-11-3-2-7(13)4-9(11)15-10-6-20(16,17)5-8(10)14-12(15)19/h2-4,8,10H,5-6H2,1H3,(H,14,19)
InChIKey
YNGCEUOHUHDCOX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N1C2CS(=O)(=O)CC2N=C1S)Cl
Isomeric Smiles
N1(C(=NC2C1CS(=O)(=O)C2)S)c1cc(ccc1OC)Cl
Calculated Properties
JChem
Acid pKa
6.425774
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6148878
LogD (pH = 7.4)
0.86703473
Log P
1.6598773
Molar Refractivity
79.6191
Polarizability
31.6828
Polar Surface Area
58.97
Rotatable Bonds
2
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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