Molecule

ID:51327

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrIN₂O₂
Molecular Mass
370.96979
Exact Mass
369.88138751
Charge
0
InChI
InChI=1S/C8H8BrIN2O2/c1-14-7-5(8(13)12-11)2-4(9)3-6(7)10/h2-3H,11H2,1H3,(H,12,13)
InChIKey
DEGQTRRPXLWDNP-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(Br)cc(c1OC)I
Isomeric Smiles
c1(c(c(cc(c1)Br)I)OC)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.964897
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0667245
LogD (pH = 7.4)
2.0674262
Log P
2.0674362
Molar Refractivity
67.069
Polarizability
25.539877
Polar Surface Area
64.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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