Molecule
ID:50949
General Information
Molecular Formula
C₅H₂BrI₂NO
Molecular Mass
425.78842
Exact Mass
424.74092169
Charge
0
InChI
InChI=1S/C5H2BrI2NO/c6-5-4(10)2(7)1-3(8)9-5/h1,10H
InChIKey
NMUVKBWSRKKBFO-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(I)c(c(n1)Br)O
Isomeric Smiles
n1c(c(c(cc1I)I)O)Br
Calculated Properties
JChem
Acid pKa
5.7714868
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1362915
LogD (pH = 7.4)
1.9896264
Log P
3.3167593
Molar Refractivity
60.7801
Polarizability
24.325119
Polar Surface Area
33.12
Rotatable Bonds
0
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
No Data Available
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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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