Molecule

ID:98098

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrFN₂
Molecular Mass
229.0490432
Exact Mass
227.96983842
Charge
0
InChI
InChI=1S/C8H6BrFN2/c1-12-8-3-6(9)7(10)2-5(8)4-11-12/h2-4H,1H3
InChIKey
YLZKXJRVDISQRH-UHFFFAOYSA-N
Canonic Smiles
Fc1cc2cnn(c2cc1Br)C
Isomeric Smiles
n1(c2cc(c(cc2cn1)F)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3314188
LogD (pH = 7.4)
2.331438
Log P
2.3314383
Molar Refractivity
59.1283
Polarizability
18.913063
Polar Surface Area
17.82
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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