Molecule

ID:124200

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrF₂N₃
Molecular Mass
274.0648464
Exact Mass
272.97131565
Charge
0
InChI
InChI=1S/C9H6BrF2N3/c10-9-13-8(14-15-9)3-5-1-6(11)4-7(12)2-5/h1-2,4H,3H2,(H,13,14,15)
InChIKey
CWNVLTUHWQULTG-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(cc(c1)F)Cc1[nH]nc(n1)Br
Isomeric Smiles
n1c(n[nH]c1Cc1cc(cc(c1)F)F)Br
Calculated Properties
JChem
Acid pKa
8.259121
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8915796
LogD (pH = 7.4)
2.8375242
Log P
2.8923218
Molar Refractivity
56.6124
Polarizability
20.255451
Polar Surface Area
41.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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