Molecule

ID:101526

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c1-11-7-5(6(8)10-11)3-2-4-9-7/h2-4H,1H3
InChIKey
BVDWIHGOGVWCCJ-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c2c1nccc2)Br
Isomeric Smiles
n1n(c2c(c1Br)cccn2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.54379
LogD (pH = 7.4)
1.5440447
Log P
1.5440481
Molar Refractivity
57.5498
Polarizability
17.73518
Polar Surface Area
30.71
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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