Molecule

ID:113667

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S₂
Molecular Mass
297.3964
Exact Mass
297.06056874
Charge
0
InChI
InChI=1S/C12H15N3O2S2/c13-12-14-10-5-4-9(8-11(10)18-12)19(16,17)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H2,13,14)
InChIKey
ZKIZHBKUIJEGEO-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cc(cc2)S(=O)(=O)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(c1cc2sc(nc2cc1)N)N1CCCCC1
Calculated Properties
JChem
Acid pKa
16.172575
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8627588
LogD (pH = 7.4)
1.8724202
Log P
1.8725449
Molar Refractivity
75.3957
Polarizability
30.530136
Polar Surface Area
76.29
Rotatable Bonds
1
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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