Molecule

ID:23720

General Information
Structure
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Molecular Formula
C₇H₇BrINO
Molecular Mass
327.94505
Exact Mass
326.87557385
Charge
0
InChI
InChI=1S/C7H7BrINO/c1-2-11-7-6(9)3-5(8)4-10-7/h3-4H,2H2,1H3
InChIKey
KLZXHRLOSHLEDS-UHFFFAOYSA-N
Canonic Smiles
CCOc1ncc(cc1I)Br
Isomeric Smiles
c1(cnc(c(c1)I)OCC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.246864
LogD (pH = 7.4)
3.2468648
Log P
3.2468648
Molar Refractivity
56.4117
Polarizability
22.157162
Polar Surface Area
22.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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