Molecule
ID:65605
General Information
Molecular Formula
C₁₂H₁₆BBrINO₃
Molecular Mass
439.87981
Exact Mass
438.94513378
Charge
0
InChI
InChI=1S/C12H16BBrINO3/c1-11(2)12(3,4)19-13(18-11)7-6-8(15)16-10(14)9(7)17-5/h6H,1-5H3
InChIKey
LJRCANFSJHSRDU-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)nc(cc1B1OC(C(O1)(C)C)(C)C)I
Isomeric Smiles
c1c(nc(c(c1B1OC(C(O1)(C)C)(C)C)OC)Br)I
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.7129
LogD (pH = 7.4)
4.7129
Log P
4.7129
Molar Refractivity
81.555
Polarizability
33.94691
Polar Surface Area
40.58
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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