Molecule

ID:23810

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrIN₂O₂
Molecular Mass
423.04435
Exact Mass
421.91268763
Charge
0
InChI
InChI=1S/C12H12BrIN2O2/c1-12(2,3)18-11(17)16-6-9(14)8-4-7(13)5-15-10(8)16/h4-6H,1-3H3
InChIKey
NMRYZNNFHQJPMH-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)c(I)cn2C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)c(cn2C(=O)OC(C)(C)C)I)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9125545
LogD (pH = 7.4)
3.9125545
Log P
3.9125545
Molar Refractivity
80.625
Polarizability
32.110413
Polar Surface Area
44.12
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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