Molecule

ID:44169

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-3-9-6-8-1-2-10(6)4-5/h1-4H
InChIKey
BQMWMOQCMFLRQQ-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2n(c1)ccn2
Isomeric Smiles
c12n(cc(cn1)Br)ccn2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.571599
LogD (pH = 7.4)
0.57599115
Log P
0.57604754
Molar Refractivity
42.4124
Polarizability
15.346875
Polar Surface Area
30.19
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
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References
Bioactivity
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