Molecule

ID:65566

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BrIN₂O₃
Molecular Mass
455.08621
Exact Mass
453.93890238
Charge
0
InChI
InChI=1S/C13H16BrIN2O3/c1-13(2,3)12-16-7-8(20-12)6(11(18-4)19-5)10(15)17-9(7)14/h11H,1-5H3
InChIKey
FGRZDFDEOGMTIP-UHFFFAOYSA-N
Canonic Smiles
COC(c1c(I)nc(c2c1oc(n2)C(C)(C)C)Br)OC
Isomeric Smiles
c1(c(nc(c2c1oc(n2)C(C)(C)C)Br)I)C(OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.11528
LogD (pH = 7.4)
4.11528
Log P
4.11528
Molar Refractivity
87.5931
Polarizability
35.448074
Polar Surface Area
57.38
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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