Molecule

ID:82055

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃I₂NOS₂
Molecular Mass
529.19806
Exact Mass
528.85280204
Charge
0
InChI
InChI=1S/C14H13INOS2.HI/c15-8-11-9-16-13(17)12(19-14(16)18-11)7-6-10-4-2-1-3-5-10;/h1-5,7,11H,6,8-9H2;1H/q+1;/p-1
InChIKey
VRMWMANOEXJMGJ-UHFFFAOYSA-M
Canonic Smiles
ICC1SC2=[N+](C1)C(=O)/C(=C\Cc1ccccc1)/S2.[I-]
Isomeric Smiles
[N+]12=C(S/C(=C/Cc3ccccc3)/C1=O)SC(C2)CI.[I-]
Calculated Properties
JChem
Acid pKa
18.887566
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.0282261
LogD (pH = 7.4)
1.0282261
Log P
1.0282261
Molar Refractivity
93.2797
Polarizability
35.57379
Polar Surface Area
20.08
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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