Molecule

ID:54530

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrINO
Molecular Mass
313.91847
Exact Mass
312.85992379
Charge
0
InChI
InChI=1S/C6H5BrINO/c1-10-5-4(8)2-3-9-6(5)7/h2-3H,1H3
InChIKey
HJWJXVDTEVLSSR-UHFFFAOYSA-N
Canonic Smiles
COc1c(I)ccnc1Br
Isomeric Smiles
c1cnc(c(c1I)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5011194
LogD (pH = 7.4)
2.5011213
Log P
2.5011213
Molar Refractivity
52.1918
Polarizability
20.435251
Polar Surface Area
22.12
Rotatable Bonds
1
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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