Molecule

ID:36615

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃S₂
Molecular Mass
310.39186
Exact Mass
310.04458432
Charge
0
InChI
InChI=1S/C13H14N2O3S2/c1-2-18-9-5-3-8(4-6-9)14-11(16)7-10-12(17)15-13(19)20-10/h3-6,10H,2,7H2,1H3,(H,14,16)(H,15,17,19)
InChIKey
SAXHOFWOGFIKOP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NC(=O)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(cc1)OCC)S
Calculated Properties
JChem
Acid pKa
5.91298
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0336597
LogD (pH = 7.4)
1.1674957
Log P
2.163642
Molar Refractivity
82.0067
Polarizability
31.378063
Polar Surface Area
67.76
Rotatable Bonds
5
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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