Molecule

ID:44598

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇IN₂O₃S
Molecular Mass
396.24445
Exact Mass
396.00046141
Charge
0
InChI
InChI=1S/C12H17IN2O3S/c13-11-1-3-12(4-2-11)19(17,18)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10H2
InChIKey
DNIISBMAQGGFND-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)I
Isomeric Smiles
S(=O)(=O)(N1CCN(CC1)CCO)c1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
15.593096
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.59901565
LogD (pH = 7.4)
1.1003841
Log P
1.1125908
Molar Refractivity
83.7142
Polarizability
33.30618
Polar Surface Area
60.85
Rotatable Bonds
3
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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