Molecule

ID:23839

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrIN₂
Molecular Mass
322.92853
Exact Mass
321.86025814
Charge
0
InChI
InChI=1S/C7H4BrIN2/c8-4-1-6-7(11-2-4)5(9)3-10-6/h1-3,10H
InChIKey
CCIGMKZMJLMLSD-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)[nH]cc2I
Isomeric Smiles
c1(cnc2c(c1)[nH]cc2I)Br
Calculated Properties
JChem
Acid pKa
12.776501
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9377875
LogD (pH = 7.4)
2.9378798
Log P
2.937883
Molar Refractivity
55.6009
Polarizability
22.781595
Polar Surface Area
28.68
Rotatable Bonds
0
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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