Molecule

ID:98108

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrFIN₂
Molecular Mass
354.9455732
Exact Mass
353.86648639
Charge
0
InChI
InChI=1S/C8H5BrFIN2/c1-13-7-3-5(9)6(10)2-4(7)8(11)12-13/h2-3H,1H3
InChIKey
QDXOAYJXFGPUCX-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2n(C)nc(c2cc1F)I
Isomeric Smiles
n1(c2c(cc(c(c2)Br)F)c(n1)I)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2929697
LogD (pH = 7.4)
3.2929704
Log P
3.2929704
Molar Refractivity
72.1989
Polarizability
24.464575
Polar Surface Area
17.82
Rotatable Bonds
0
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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