Molecule

ID:65865

General Information
Structure
Molecular Formula
C₈H₇BrN₂
Molecular Mass
211.05858
Exact Mass
209.97926023
Charge
0
InChI
InChI=1S/C8H7BrN2/c1-5-6(9)2-3-7-8(5)11-4-10-7/h2-4H,1H3,(H,10,11)
InChIKey
JNXOUOKRAGYUNE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1C)nc[nH]2
Isomeric Smiles
c1(ccc2c(c1C)nc[nH]2)Br
Calculated Properties
JChem
Acid pKa
12.717275
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0715158
LogD (pH = 7.4)
2.5277505
Log P
2.541678
Molar Refractivity
47.6325
Polarizability
19.120493
Polar Surface Area
28.68
Rotatable Bonds
0
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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