Molecule

ID:16335

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrINO₂
Molecular Mass
327.90199
Exact Mass
326.83918834
Charge
0
InChI
InChI=1S/C6H3BrINO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2H,(H,10,11)
InChIKey
MCEFUWMDAAYELU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc(c1I)Br
Isomeric Smiles
C(=O)(c1ccnc(c1I)Br)O
Calculated Properties
JChem
Acid pKa
3.4879422
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3131098
LogD (pH = 7.4)
-1.0625765
Log P
2.3163755
Molar Refractivity
52.9848
Polarizability
20.458635
Polar Surface Area
50.19
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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