Molecule

ID:77620

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O₂
Molecular Mass
242.02956
Exact Mass
240.94868838
Charge
0
InChI
InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
InChIKey
MUHLVSZIVTURCZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1N)Br)[N+](=O)[O-]
Isomeric Smiles
N#Cc1c(c(cc(c1)[N+](=O)[O-])Br)N
Calculated Properties
JChem
Acid pKa
14.902721
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7091528
LogD (pH = 7.4)
1.7091528
Log P
1.7091528
Molar Refractivity
50.4233
Polarizability
18.247524
Polar Surface Area
92.95
Rotatable Bonds
1
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
References
Bioactivity
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