Molecule

ID:101130

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂
Molecular Mass
211.05858
Exact Mass
209.97926023
Charge
0
InChI
InChI=1S/C8H7BrN2/c1-6-8(9)11-5-3-2-4-7(11)10-6/h2-5H,1H3
InChIKey
QYPXIXIHSALTNV-UHFFFAOYSA-N
Canonic Smiles
Brc1c(C)nc2n1cccc2
Isomeric Smiles
n12c(c(nc1cccc2)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.1117023
LogD (pH = 7.4)
1.3557336
Log P
1.3600277
Molar Refractivity
47.9327
Polarizability
17.910492
Polar Surface Area
17.3
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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