Molecule

ID:116260

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S₂
Molecular Mass
297.3964
Exact Mass
297.06056874
Charge
0
InChI
InChI=1S/C12H15N3O2S2/c1-19(16,17)10-4-2-3-9-11(10)14-12(18-9)15-7-5-13-6-8-15/h2-4,13H,5-8H2,1H3
InChIKey
ZRPFEZCQTQTBRF-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)c1cccc2c1nc(s2)N1CCNCC1
Isomeric Smiles
c1(nc2c(S(=O)(=O)C)cccc2s1)N1CCNCC1
Calculated Properties
JChem
Acid pKa
19.565632
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5570954
LogD (pH = 7.4)
0.13153729
Log P
1.2101458
Molar Refractivity
75.7896
Polarizability
30.919413
Polar Surface Area
62.3
Rotatable Bonds
2
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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