Molecule

ID:44923

General Information
Structure
Molecular Formula
C₁₅H₂₀BrIN₂O₃
Molecular Mass
483.13937
Exact Mass
481.97020251
Charge
0
InChI
InChI=1S/C15H20BrIN2O3/c1-15(2,3)22-14(20)19-5-4-10(8-19)9-21-13-12(17)6-11(16)7-18-13/h6-7,10H,4-5,8-9H2,1-3H3
InChIKey
XHCNPPGHZLIEMA-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)I)OCC1CCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)I)OCC1CN(CC1)C(=O)OC(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8745964
LogD (pH = 7.4)
3.8745968
Log P
3.8745968
Molar Refractivity
96.9328
Polarizability
37.9374
Polar Surface Area
51.66
Rotatable Bonds
5
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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