Molecule

ID:16273

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrINO
Molecular Mass
313.91847
Exact Mass
312.85992379
Charge
0
InChI
InChI=1S/C6H5BrINO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3
InChIKey
ZKVDYKJRRHTPLT-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1I)Br
Isomeric Smiles
c1(cnc(c(c1)I)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8900561
LogD (pH = 7.4)
2.8900568
Log P
2.8900568
Molar Refractivity
51.6631
Polarizability
20.39248
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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