Molecule

ID:84044

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆IN₃O₂S₂
Molecular Mass
425.30881
Exact Mass
424.97286677
Charge
0
InChI
InChI=1S/C12H15N3O2S2.HI/c1-9-4-6-11(7-5-9)19(16,17)14-13-12-15(3)10(2)8-18-12;/h4-8,14H,1-3H3;1H
InChIKey
QTQXVRLLQKKQIJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)NNc1scc([n+]1C)C.[I-]
Isomeric Smiles
[n+]1(c(NNS(=O)(=O)c2ccc(cc2)C)scc1C)C.[I-]
Calculated Properties
JChem
Acid pKa
9.818725
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.8286192
LogD (pH = 7.4)
-1.8172222
Log P
-1.8287671
Molar Refractivity
88.296
Polarizability
29.693901
Polar Surface Area
62.08
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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