Molecule

ID:36607

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₂S₂
Molecular Mass
308.41904
Exact Mass
308.06531976
Charge
0
InChI
InChI=1S/C14H16N2O2S2/c1-3-9-6-4-5-8(2)12(9)15-11(17)7-10-13(18)16-14(19)20-10/h4-6,10H,3,7H2,1-2H3,(H,15,17)(H,16,18,19)
InChIKey
KYLYLGOZTIFNGM-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1NC(=O)CC1SC(=NC1=O)S)C
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(cccc1CC)C)S
Calculated Properties
JChem
Acid pKa
6.0413146
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3350446
LogD (pH = 7.4)
2.479083
Log P
3.4359167
Molar Refractivity
85.4783
Polarizability
32.36594
Polar Surface Area
58.53
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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