Molecule

ID:101281

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
InChIKey
GEDVWGDBMPJNEV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)nc[nH]2
Isomeric Smiles
n1c2cc(ccc2[nH]c1)Br
Calculated Properties
JChem
Acid pKa
12.156257
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7313399
LogD (pH = 7.4)
2.0221725
Log P
2.0282567
Molar Refractivity
42.5913
Polarizability
17.368023
Polar Surface Area
28.68
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
No Data Available
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Molecule Details
References
Bioactivity
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