Molecule

ID:67744

General Information
Structure
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-6-1-4-2-9-10-5(4)3-8-6/h1-3H,(H,9,10)
InChIKey
AVTKMQORQDZRPF-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc2c(c1)cn[nH]2
Isomeric Smiles
c1c2c(cc(n1)Br)cn[nH]2
Calculated Properties
JChem
Acid pKa
9.644334
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.052854
LogD (pH = 7.4)
1.0505028
Log P
1.0529099
Molar Refractivity
42.3812
Polarizability
16.599632
Polar Surface Area
41.57
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
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Molecule Details
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References
Bioactivity
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