Molecule

ID:23721

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrINO
Molecular Mass
341.97163
Exact Mass
340.89122391
Charge
0
InChI
InChI=1S/C8H9BrINO/c1-5(2)12-8-7(10)3-6(9)4-11-8/h3-5H,1-2H3
InChIKey
DEVYFRFVAOVGRF-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ncc(cc1I)Br)C
Isomeric Smiles
c1(cnc(c(c1)I)OC(C)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6634393
LogD (pH = 7.4)
3.6634398
Log P
3.6634398
Molar Refractivity
60.8305
Polarizability
23.930067
Polar Surface Area
22.12
Rotatable Bonds
2
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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