Molecule

ID:36618

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₄S₂
Molecular Mass
344.79386
Exact Mass
343.96922646
Charge
0
InChI
InChI=1S/C12H9ClN2O4S2/c13-7-2-1-5(3-6(7)11(18)19)14-9(16)4-8-10(17)15-12(20)21-8/h1-3,8H,4H2,(H,14,16)(H,18,19)(H,15,17,20)
InChIKey
DTZXVLKDWMJBJS-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1SC(=NC1=O)S)Nc1ccc(c(c1)C(=O)O)Cl
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc(C(=O)O)c(cc1)Cl)S
Calculated Properties
JChem
Acid pKa
2.9053078
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.4566664
LogD (pH = 7.4)
-2.2557304
Log P
2.2261326
Molar Refractivity
82.8559
Polarizability
31.375175
Polar Surface Area
95.83
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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