Molecule

ID:65564

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrIN₂O₂
Molecular Mass
409.01777
Exact Mass
407.89703757
Charge
0
InChI
InChI=1S/C11H10BrIN2O2/c1-11(2,3)10-14-6-7(17-10)5(4-16)9(13)15-8(6)12/h4H,1-3H3
InChIKey
XRXFXUXNVUVNMM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(I)nc(c2c1oc(n2)C(C)(C)C)Br
Isomeric Smiles
c1(c(nc(c2c1oc(n2)C(C)(C)C)Br)I)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6731033
LogD (pH = 7.4)
3.6731033
Log P
3.6731033
Molar Refractivity
76.8289
Polarizability
30.485483
Polar Surface Area
55.99
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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