Molecule

ID:65563

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrIN₂O₃
Molecular Mass
425.01717
Exact Mass
423.89195219
Charge
0
InChI
InChI=1S/C11H10BrIN2O3/c1-11(2,3)10-14-5-6(18-10)4(9(16)17)8(13)15-7(5)12/h1-3H3,(H,16,17)
InChIKey
FWYVLVKDZZLHKI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(I)nc(c2c1oc(n2)C(C)(C)C)Br
Isomeric Smiles
c1(c(nc(c2c1oc(n2)C(C)(C)C)Br)I)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2402954
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3375576
LogD (pH = 7.4)
0.6125455
Log P
3.6181839
Molar Refractivity
77.5011
Polarizability
31.05162
Polar Surface Area
76.22
Rotatable Bonds
2
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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