Molecule

ID:11186

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S₂
Molecular Mass
296.36528
Exact Mass
296.02893425
Charge
0
InChI
InChI=1S/C12H12N2O3S2/c1-7-2-3-8-9(4-7)19-12(13-8)14-10(15)5-18-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,13,14,15)
InChIKey
ARGSLYMLRAVKOA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nc2c(s1)cc(cc2)C)CSCC(=O)O
Isomeric Smiles
c1(nc2c(s1)cc(cc2)C)NC(=O)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.980239
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8005646
LogD (pH = 7.4)
-0.8414907
Log P
2.3290775
Molar Refractivity
75.2186
Polarizability
29.572985
Polar Surface Area
79.29
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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