Molecule

ID:65547

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrIN₃O₂
Molecular Mass
424.03241
Exact Mass
422.90793661
Charge
0
InChI
InChI=1S/C11H11BrIN3O2/c1-11(2,3)18-10(17)16-9-7(8(12)15-16)4-6(13)5-14-9/h4-5H,1-3H3
InChIKey
ZJYGWJIOZGJLEC-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc2c(c1)c(Br)nn2C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)c(nn2C(=O)OC(C)(C)C)Br)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3423762
LogD (pH = 7.4)
3.3423762
Log P
3.3423762
Molar Refractivity
80.3958
Polarizability
31.394285
Polar Surface Area
57.01
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
References
Bioactivity
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