Molecule

ID:87320

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c8-6-3-10-7-4-9-2-1-5(6)7/h1-4,10H
InChIKey
DAGAQTLMZAEUKX-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]c2c1ccnc2
Isomeric Smiles
n1cc2c(cc1)c(c[nH]2)Br
Calculated Properties
JChem
Acid pKa
13.215259
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6066244
LogD (pH = 7.4)
1.6228752
Log P
1.623088
Molar Refractivity
42.6104
Polarizability
17.37802
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
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Molecule Details
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References
Bioactivity
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