Molecule

ID:50718

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrIO₃
Molecular Mass
370.96649
Exact Mass
369.87015412
Charge
0
InChI
InChI=1S/C9H8BrIO3/c1-13-8-6(9(12)14-2)3-5(10)4-7(8)11/h3-4H,1-2H3
InChIKey
QTHJSPLRNXOZPV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc(c1OC)I
Isomeric Smiles
c1(c(c(cc(c1)Br)I)OC)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5167487
LogD (pH = 7.4)
3.5167487
Log P
3.5167487
Molar Refractivity
65.5318
Polarizability
25.676626
Polar Surface Area
35.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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