Molecule

ID:63100

General Information
Structure
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-3-8-6-1-2-9-10(6)4-5/h1-4H
InChIKey
VDHTXLUCUNPVLO-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2n(c1)ncc2
Isomeric Smiles
c1c(cn2c(n1)ccn2)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4216937
LogD (pH = 7.4)
1.4217248
Log P
1.4217253
Molar Refractivity
51.3964
Polarizability
15.328585
Polar Surface Area
30.19
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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