Molecule

ID:77848

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c8-7-5-2-1-4(9)3-6(5)10-11-7/h1-3H,9H2,(H,10,11)
InChIKey
JEIJITFZLLQUCT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)[nH]nc2Br
Isomeric Smiles
[nH]1c2c(ccc(c2)N)c(n1)Br
Calculated Properties
JChem
Acid pKa
13.642588
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4399953
LogD (pH = 7.4)
1.4416351
Log P
1.4416564
Molar Refractivity
49.2385
Polarizability
18.589008
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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