Molecule

ID:36575

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂S₂
Molecular Mass
314.81094
Exact Mass
313.99504728
Charge
0
InChI
InChI=1S/C12H11ClN2O2S2/c1-6-2-3-7(4-8(6)13)14-10(16)5-9-11(17)15-12(18)19-9/h2-4,9H,5H2,1H3,(H,14,16)(H,15,17,18)
InChIKey
LLTBXHATQMWXEG-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1SC(=NC1=O)S)Nc1ccc(c(c1)Cl)C
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc(c(cc1)C)Cl)S
Calculated Properties
JChem
Acid pKa
5.756871
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.907608
LogD (pH = 7.4)
2.0471296
Log P
3.0819712
Molar Refractivity
80.6409
Polarizability
30.67419
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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