Molecule
ID:100558
General Information
Molecular Formula
C₇H₂BrF₂N
Molecular Mass
217.9982864
Exact Mass
216.93386751
Charge
0
InChI
InChI=1S/C7H2BrF2N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H
InChIKey
ITPYJIMXMPQSBK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1F)F)Br
Isomeric Smiles
N#Cc1c(c(c(cc1)Br)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8834984
LogD (pH = 7.4)
2.8834984
Log P
2.8834984
Molar Refractivity
39.8352
Polarizability
14.74073
Polar Surface Area
23.79
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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