Molecule

ID:113171

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c1-4-5(8)2-6-7(11-4)10-3-9-6/h2-3H,1H3,(H,9,10,11)
InChIKey
ZZFKQUTYXXPQBS-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2nc[nH]c2nc1C
Isomeric Smiles
n1c2[nH]cnc2cc(c1C)Br
Calculated Properties
JChem
Acid pKa
11.651802
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3075871
LogD (pH = 7.4)
1.309371
Log P
1.3094164
Molar Refractivity
44.9785
Polarizability
17.689545
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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