Molecule

ID:36571

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂S₂
Molecular Mass
300.78436
Exact Mass
299.97939722
Charge
0
InChI
InChI=1S/C11H9ClN2O2S2/c12-6-2-1-3-7(4-6)13-9(15)5-8-10(16)14-11(17)18-8/h1-4,8H,5H2,(H,13,15)(H,14,16,17)
InChIKey
NCJQGCLPWORYJB-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1SC(=NC1=O)S)Nc1cccc(c1)Cl
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc(Cl)ccc1)S
Calculated Properties
JChem
Acid pKa
5.7451077
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.390415
LogD (pH = 7.4)
1.531165
Log P
2.5685499
Molar Refractivity
75.5997
Polarizability
28.918613
Polar Surface Area
58.53
Rotatable Bonds
3
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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