Molecule

ID:18919

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrIN₂
Molecular Mass
322.92853
Exact Mass
321.86025814
Charge
0
InChI
InChI=1S/C7H4BrIN2/c8-6-3-11-7-5(6)1-4(9)2-10-7/h1-3H,(H,10,11)
InChIKey
GZXKNOUITBDEAF-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc2c(c1)c(Br)c[nH]2
Isomeric Smiles
c12c(cc(cn1)I)c(c[nH]2)Br
Calculated Properties
JChem
Acid pKa
13.9351845
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9193728
LogD (pH = 7.4)
2.919493
Log P
2.9194946
Molar Refractivity
55.9255
Polarizability
22.197016
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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