Molecule

ID:62740

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉IN₄O₂S
Molecular Mass
410.27433
Exact Mass
410.02734487
Charge
0
InChI
InChI=1S/C12H19IN4O2S/c1-16(2)12-14-7-10(13)11(15-12)9-5-4-6-17(8-9)20(3,18)19/h7,9H,4-6,8H2,1-3H3
InChIKey
UYRCMRQEIJSCAS-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc(nc1C1CCCN(C1)S(=O)(=O)C)N(C)C
Isomeric Smiles
S(=O)(=O)(N1CC(c2nc(ncc2I)N(C)C)CCC1)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.2612039
LogD (pH = 7.4)
1.2613447
Log P
1.2613465
Molar Refractivity
88.4954
Polarizability
34.29978
Polar Surface Area
66.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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