Molecule

ID:84045

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂IN₃O₂S₂
Molecular Mass
467.38855
Exact Mass
467.01981696
Charge
0
InChI
InChI=1S/C15H21N3O2S2.HI/c1-11-6-8-13(9-7-11)22(19,20)17-16-14-18(15(3,4)5)12(2)10-21-14;/h6-10,17H,1-5H3;1H
InChIKey
ODUBZLNNLIROAF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)NNc1scc([n+]1C(C)(C)C)C.[I-]
Isomeric Smiles
[n+]1(c(NNS(=O)(=O)c2ccc(cc2)C)scc1C)C(C)(C)C.[I-]
Calculated Properties
JChem
Acid pKa
9.782786
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7746468
LogD (pH = 7.4)
-0.7622852
Log P
-0.7748074
Molar Refractivity
102.1016
Polarizability
35.19175
Polar Surface Area
62.08
Rotatable Bonds
4
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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