Molecule

ID:51496

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrFN₃
Molecular Mass
256.0743832
Exact Mass
254.98073746
Charge
0
InChI
InChI=1S/C9H7BrFN3/c10-5-1-2-6(7(11)3-5)8-4-9(12)14-13-8/h1-4H,(H3,12,13,14)
InChIKey
FUSCONHWDMPLCT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)c1n[nH]c(c1)N
Isomeric Smiles
c1(cc([nH]n1)N)c1c(cc(cc1)Br)F
Calculated Properties
JChem
Acid pKa
13.961121
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4805315
LogD (pH = 7.4)
2.4823024
Log P
2.482325
Molar Refractivity
56.3025
Polarizability
21.712465
Polar Surface Area
54.7
Rotatable Bonds
1
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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