Molecule

ID:65611

General Information
Structure
Molecular Formula
C₆H₃BrINO₂
Molecular Mass
327.90199
Exact Mass
326.83918834
Charge
0
InChI
InChI=1S/C6H3BrINO2/c7-6-5(11)4(8)1-3(2-10)9-6/h1-2,11H
InChIKey
FOMPDHJYDDSBST-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(I)c(c(n1)Br)O
Isomeric Smiles
c1c(nc(c(c1I)O)Br)C=O
Calculated Properties
JChem
Acid pKa
4.2397
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6294776
LogD (pH = 7.4)
1.1755419
Log P
2.7422726
Molar Refractivity
53.9083
Polarizability
20.606237
Polar Surface Area
50.19
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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