Molecule

ID:129395

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂IN₃O₃S
Molecular Mass
487.35505
Exact Mass
487.04266058
Charge
0
InChI
InChI=1S/C18H22IN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
InChIKey
BDHMSYNBSBZCAF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N1CCN(CC1)C)NS(=O)(=O)c1ccc(cc1)I
Isomeric Smiles
C1CN(C)CCN1c1cc(ccc1OC)NS(=O)(=O)c1ccc(I)cc1
Calculated Properties
JChem
Acid pKa
8.11203
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2226796
LogD (pH = 7.4)
2.7660282
Log P
2.8231537
Molar Refractivity
113.1946
Polarizability
43.96023
Polar Surface Area
61.88
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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