Molecule

ID:72403

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrINO
Molecular Mass
368.00891
Exact Mass
366.90687398
Charge
0
InChI
InChI=1S/C10H11BrINO/c1-2-9(11)10(14)13-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H,13,14)
InChIKey
ADTVMYSINKRSPB-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(cc1)I)Br
Isomeric Smiles
C(=O)(Nc1ccc(I)cc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.481017
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.9540265
LogD (pH = 7.4)
3.954026
Log P
3.9540265
Molar Refractivity
71.0381
Polarizability
26.975916
Polar Surface Area
29.1
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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