Molecule

ID:36604

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₃S₂
Molecular Mass
296.36528
Exact Mass
296.02893425
Charge
0
InChI
InChI=1S/C12H12N2O3S2/c1-17-8-5-3-2-4-7(8)13-10(15)6-9-11(16)14-12(18)19-9/h2-5,9H,6H2,1H3,(H,13,15)(H,14,16,18)
InChIKey
JLKQIYYBGFERCX-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=O)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(OC)cccc1)S
Calculated Properties
JChem
Acid pKa
5.856025
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6618553
LogD (pH = 7.4)
0.79534245
Log P
1.8068339
Molar Refractivity
77.2581
Polarizability
29.546877
Polar Surface Area
67.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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