Molecule

ID:65019

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c8-6-2-5(9)1-4-3-10-11-7(4)6/h1-3H,9H2,(H,10,11)
InChIKey
LSETWFZXDOPPQM-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Br)c2c(c1)cn[nH]2
Isomeric Smiles
c1(cc(c2[nH]ncc2c1)Br)N
Calculated Properties
JChem
Acid pKa
13.526389
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2355647
LogD (pH = 7.4)
1.2361269
Log P
1.2361344
Molar Refractivity
48.3963
Polarizability
18.534374
Polar Surface Area
54.7
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
No Data Available
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Molecule Details
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References
Bioactivity
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