Molecule

ID:18438

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂
Molecular Mass
173.0106
Exact Mass
171.96361017
Charge
0
InChI
InChI=1S/C5H5BrN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2
InChIKey
XTHKRYHULUJQHN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cn1)N
Isomeric Smiles
c1c(ncc(c1)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9007557
LogD (pH = 7.4)
0.90092
Log P
0.90092206
Molar Refractivity
37.0665
Polarizability
13.51215
Polar Surface Area
38.91
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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