Molecule

ID:88385

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrIN
Molecular Mass
321.94047
Exact Mass
320.86500917
Charge
0
InChI
InChI=1S/C8H5BrIN/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2
InChIKey
WTPXWARAYTYZIY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)I)CBr
Isomeric Smiles
N#Cc1cc(c(cc1)CBr)I
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5310237
LogD (pH = 7.4)
3.5310237
Log P
3.5310237
Molar Refractivity
57.9925
Polarizability
22.118343
Polar Surface Area
23.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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