Molecule

ID:33007

General Information
Structure
Molecular Formula
C₁₀H₁₁BrINO₃
Molecular Mass
400.00771
Exact Mass
398.89670322
Charge
0
InChI
InChI=1S/C10H11BrINO3/c1-10(2,3)16-9(14)15-7-4-6(12)5-13-8(7)11/h4-5H,1-3H3
InChIKey
WRKKGHFAKXJOJK-UHFFFAOYSA-N
Canonic Smiles
O=C(Oc1cc(I)cnc1Br)OC(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)OC(=O)OC(C)(C)C)Br)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.939304
LogD (pH = 7.4)
3.9393044
Log P
3.9393044
Molar Refractivity
72.2902
Polarizability
28.535843
Polar Surface Area
48.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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