Molecule

ID:78545

General Information
Structure
MolImage
Molecular Formula
C₆H₇IN₂O₂S
Molecular Mass
298.10145
Exact Mass
297.92729647
Charge
0
InChI
InChI=1S/C6H7IN2O2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H2,9,10,11)
InChIKey
TZPOFKNGJJYOPZ-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(c(c1)S(=O)(=O)N)N
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)I)N)N
Calculated Properties
JChem
Acid pKa
9.888813
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6792665
LogD (pH = 7.4)
0.67804873
Log P
0.6792951
Molar Refractivity
56.2788
Polarizability
22.13677
Polar Surface Area
86.18
Rotatable Bonds
1
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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